Na, Na2 – Ergebnisse
Na
|
Basis |
MCSCF |
Energie /H |
Energie angeregter Zustand /H |
Wellenlänge /nm |
|
STO-6G |
no |
-161.1934581442 |
|
|
|
STO-6G |
2/3/1/2 |
-161.2009855564 |
|
|
|
STO-6G |
2/3/1/3 |
-161.2102490773 |
|
|
|
STO-6G |
0/5/1/3 |
-161.2120772850 |
|
|
|
TZV |
no |
-161.8458870446 |
|
|
|
TZV |
3/2/1/0 |
-161.8458870446 |
|
|
|
TZV |
2/3/1/0 |
-161.8458870446 |
|
|
|
TZV |
2/3/1/2 |
-161.8836620772 |
|
|
|
TZV |
2/3/1/3 |
-161.9254138679 |
|
|
|
|
|
|
|
|
|
TZV-d1 |
no |
-161.8460162989 |
|
|
|
TZV-d1 |
2/3/1/2 |
-161.8837898907 |
|
|
|
TZV-d2 |
no |
-161.8467390157 |
|
|
|
TZV-d2 |
2/3/1/2 |
-161.8845114392 |
|
|
|
TZV-d3 |
no |
-161.8477696424 |
|
|
|
TZV-d3 |
2/3/1/2 |
-161.8855398662 |
|
|
|
TZV-d3 |
2/3/1/3 |
-161.9272872106 |
|
|
|
TZV-f1 |
no |
-161.8458957092 |
|
|
|
TZV-f1 |
2/3/1/2 |
-161.8458974462 |
|
|
|
TZV-diff |
no |
-161.8458957092 |
|
|
|
TZV-diff |
2/3/1/2 |
-161.8459439827 |
|
|
|
TZV-diff |
2/3/1/3 |
-161.9254982413 |
|
|
|
TZV-diff |
2/3/1/2
NORD7,6 |
-161.8459439822 |
|
|
|
TZV-d3f-diff-MP2 |
|
-161.8477896689 |
|
|
|
TZV-Ahlrich |
no |
-161.8514841731 |
|
|
|
TZV-Ahlrich |
2/3/1/4 |
-161.9008191155 |
-161.6295341055 |
|
|
TZV-Ahlrich |
1/4/1/4 |
-161.9279007181 |
-160.8861820325 |
|
|
TZV-Ahlrich |
1/4/1/5 |
-161.9279470135 |
-161.7999478964 |
356 |
|
TZV-Ahlrich |
0/5/1/5 |
-161.9284465117 |
-161.8004487858 |
356 |
|
MC |
no |
-161.8458870446 |
|
|
|
MC |
2/3/1/2 |
-161.8836620772 |
|
|
|
MC |
2/3/1/3 |
-161.9254138679 |
|
|
|
MC-UHF |
no |
-161.8459293939 |
|
|
|
MC-UHF |
2/3/1/2 |
-161.8836620769 |
|
|
|
cc-pvqz |
no |
|
|
|
|
cc-pvqz |
2/3/1/2 |
-161.8586775784 |
-161.7037085557 |
294 |
|
cc-pvqz |
2/3/1/2-5 |
-161.85869420 |
-161.7606317515 |
465 |
|
cc-pvqz |
2/3/1/2-10 |
-161.8587556488 |
-161.7824004439 |
597 |
|
cc-pvqz |
2/3/1/2 CI IEX2
1/4/1/10 |
-161.8587889478 |
-161.7824257975 |
597 |
|
cc-pvqz |
CI IEXCIT=3 |
-161.8587891785 |
-161.7824509316 |
597 |
|
cc-pvqz |
0-5-1-20, IEX 2 |
-161.8598785549 |
-161.7863350994 |
619.5 |
|
|
|
|
|
|
|
|
|
|
|
|
MCSCF: eingefrorene/doppelt-besetzte/einfach-besetzte/leere Orbitale
MC:
McLean/Chandler triple split
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL
GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05
PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
Q LN
Q
ELEC. 2.00000E+00 0.693147
TRANS. 4.33268E+06 15.281697
ROT. 1.00000E+00 0.000000
VIB. 1.00000E+00 0.000000
TOT. 8.66536E+06 15.974844
E
H G CV CP S
KJ/MOL
KJ/MOL KJ/MOL J/MOL-K
J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 3.718
6.197 -37.882 12.472
20.786 147.844
ROT. 0.000 0.000 0.000 0.000
0.000 0.000
VIB. 0.000 0.000 0.000 0.000
0.000 0.000
TOTAL 3.718 6.197 -37.882 12.472
20.786 147.844
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 0.889
1.481 -9.054 2.981
4.968 35.336
ROT. 0.000 0.000 0.000 0.000
0.000 0.000
VIB. 0.000 0.000 0.000
0.000 0.000 0.000
TOTAL 0.889 1.481 -9.054 2.981
4.968 35.336
-------------------------------
THERMOCHEMISTRY AT T= 1000.00 K
-------------------------------
USING IDEAL GAS,
RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05
PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
Q LN
Q
ELEC. 2.00000E+00 0.693147
TRANS. 8.92626E+07 18.307093
ROT. 1.00000E+00 0.000000
VIB. 1.00000E+00 0.000000
TOT. 1.78525E+08 19.000240
E
H G CV CP S
KJ/MOL KJ/MOL
KJ/MOL J/MOL-K J/MOL-K
J/MOL-K
ELEC. 0.000 0.000 0.000
0.000 0.000 0.000
TRANS. 12.472
20.786 -152.213 12.472
20.786 172.999
ROT. 0.000 0.000 0.000 0.000
0.000 0.000
VIB. 0.000 0.000 0.000 0.000
0.000 0.000
TOTAL 12.472
20.786 -152.213 12.472
20.786 172.999
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 2.981
4.968 -36.380 2.981
4.968 41.348
ROT. 0.000 0.000 0.000 0.000
0.000 0.000
VIB. 0.000 0.000 0.000 0.000
0.000 0.000
TOTAL 2.981 4.968 -36.380 2.981
4.968 41.348
......END OF
NORMAL COORDINATE ANALYSIS......
Na2
|
Basis |
MCSCF |
Energie /H |
R /A |
|
|
STO-6G |
no |
-322.4122204712 |
2.686 |
|
|
STO-6G |
10/1/1 |
-322.4328126637 |
2.7225 |
|
|
STO-6G |
8/3/3 |
-322.4367201581 |
2.6914 |
|
|
STO-6G |
8/3/4 |
-322.4395304965 |
2.6893 |
|
|
STO-6G |
8/3/5 |
-322.4396322014 |
2.689 |
|
|
STO-6G |
8/3/6 |
-322.4414290954 |
2.6871 |
|
|
STO-6G |
8/3/7 |
-322.4430456160 |
2.6875 |
|
|
STO-6G |
7/4/7 |
-322.4478452477 |
2.6846 |
|
|
STO-6G |
6/5/7 |
-322.4552603565 |
2.6796 |
|
|
STO-6G |
5/6/7 |
-322.4640810376 |
2.6743 |
|
|
|
|
|
|
|
|
TZV |
no |
-323.6908200625 |
3.1931 |
|
|
TZV |
5/6/6 |
-323.7465036548 |
3.3427 |
|
|
TZV |
7/4/6 |
-323.7284652271 |
3.3478 |
|
|
TZV |
9/2/4 |
-323.7133373028 |
3.1998 |
|
|
TZV |
7/4/4 |
-323.7230054667 |
3.387 |
|
|
|
|
|
|
|
|
TZV-d1 |
no |
-323.6915366529 |
3.1932 |
|
|
TZV-d1 |
8/3/3 |
-323.7136205240 |
3.1628 |
|
|
TZV-d1 |
6/5/5 |
-323.7192381010 |
3.1473 |
|
|
|
|
|
|
|
|
TZV-d2 |
no |
-323.6927849570 |
3.1988 |
|
|
TZV-d2 |
9/2/2 |
-323.7040399131 |
3.1345 |
|
|
TZV-d2 |
8/3/3 |
-323.7156401697 |
3.1863 |
|
|
TZV-d3 |
no |
-323.6949596216 |
3.1965 |
|
|
TZV-d3 |
|
|
|
|
|
|
|
|
|
|
|
TZV-f1 |
no |
-323.6910181669 |
3.1895 |
|
|
TZV-f1 |
8/3/3 |
-323.7072790077 |
3.0720 |
|
|
TZV-diff |
no |
-323.6909348178 |
3.1933 |
|
|
TZV-diff |
|
|
|
|
|
TZV-d3f-diff-MP2 |
|
-324.0247828453 |
3.071 |
|
|
TZV-d3f-diff |
|
-323.6950502889 |
3.1964 |
|
|
TZV-diff |
|
|
|
|
|
MC |
no |
|
|
|
|
MC |
|
|
|
|
|
|
|
|
|
|
|
MC-UHF |
no |
|
|
|
|
|
|
|
|
|
6
FREQUENCY:
165.37 exp. 159.2 cm-1
IR
INTENSITY: 0.00000
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL
GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05
PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF
INERTIA ARE (IN AMU*BOHR**2)
0.00000 387.24025 387.24025
THE ROTATIONAL
SYMMETRY NUMBER IS 2.0
THE ROTATIONAL
CONSTANTS ARE (IN GHZ)
0.00000 4.65625 4.65625
THE HARMONIC
ZERO POINT ENERGY IS (SCALED BY 1.000)
0.000377 HARTREE/MOLECULE
82.685228 CM**-1/MOLECULE
0.236409 KCAL/MOL
0.989136 KJ/MOL
Q LN
Q
ELEC. 1.00000E+00 0.000000
TRANS. 1.22547E+07 16.321417
ROT. 6.66492E+02 6.502028
VIB. 1.81889E+00 0.598228
TOT. 1.48561E+10 23.421673
E
H G CV CP S
KJ/MOL KJ/MOL KJ/MOL
J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 3.718
6.197 -40.460 12.472
20.786 156.489
ROT. 2.479 2.479 -16.118 8.314
8.314 62.375
VIB. 2.609 2.609 -0.494 7.887
7.887 10.407
TOTAL 8.806
11.285 -57.072 28.673
36.987 229.271
experim. 230.25
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 0.889
1.481 -9.670 2.981
4.968 37.402
ROT. 0.592 0.592 -3.852 1.987
1.987 14.908
VIB. 0.624 0.624 -0.118 1.885
1.885 2.487
TOTAL 2.105 2.697 -13.640 6.853
8.840 54.797
-------------------------------
THERMOCHEMISTRY AT T= 1000.00 K
-------------------------------
USING IDEAL
GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05
PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF
INERTIA ARE (IN AMU*BOHR**2)
0.00000 387.24025 387.24025
THE ROTATIONAL
SYMMETRY NUMBER IS 2.0
THE ROTATIONAL
CONSTANTS ARE (IN GHZ)
0.00000 4.65625 4.65625
THE HARMONIC
ZERO POINT ENERGY IS (SCALED BY 1.000)
0.000377 HARTREE/MOLECULE
82.685228 CM**-1/MOLECULE
0.236409 KCAL/MOL
0.989136 KJ/MOL
Q LN
Q
ELEC. 1.00000E+00 0.000000
TRANS. 2.52473E+08 19.346814
ROT. 2.23542E+03 7.712186
VIB. 4.72268E+00 1.552376
TOT. 2.66540E+12 28.611376
E
H G CV CP S
KJ/MOL KJ/MOL KJ/MOL
J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 12.472
20.786 -160.857 12.472
20.786 181.643
ROT. 8.314 8.314 -64.122 8.314
8.314 72.437
VIB. 8.354 8.354 -11.918 8.275
8.275 20.272
TOTAL 29.140
37.454 -236.898 29.061
37.376 274.352
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 2.981
4.968 -38.446 2.981
4.968 43.414
ROT. 1.987 1.987 -15.326 1.987
1.987 17.313
VIB. 1.997 1.997 -2.848 1.978
1.978 4.845
TOTAL 6.965 8.952 -56.620 6.946
8.933 65.572
......END OF
NORMAL COORDINATE ANALYSIS......
CPU TIME: STEP =
0.22 , TOTAL = 481.9 SECONDS ( 8.0 MIN)