GENERAL INFO
Title:
000064008
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40270
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 16 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1030.36023918
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6658
-0.5447
0.0700
0.8631
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.4489
-131.1236
-136.1105
6.3297
-1.9735
1.5066
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1030.36019618
Eh
Zero-point correction
0.311517
Eh
Thermal correction to Energy
0.330325
Eh
Thermal correction to Enthalpy
0.331270
Eh
Thermal correction to Gibbs Free Energy
0.261647
Eh
Sum of electronic and zero-point Energies
-1030.048679
Eh
Sum of electronic and thermal Energies
-1030.029871
Eh
Sum of electronic and thermal Enthalpies
-1030.028927
Eh
Sum of electronic and thermal Free Energies
-1030.098549
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4844
21.9046
26.0270
50.8285
83.0543
104.0111
129.0444
141.3238
177.9664
194.5038
220.6424
246.4768
280.0886
295.7333
297.5856
360.0740
380.2693
404.2837
417.7393
424.9762
456.4300
476.2405
489.2586
505.4834
520.9187
527.3951
530.8350
568.7051
587.1591
597.0073
617.6418
646.8723
674.5303
692.5888
704.9302
751.0536
756.6048
757.7345
776.7445
784.4995
795.9454
815.0399
826.3332
848.5934
862.8198
891.0333
901.7457
904.9699
910.4029
923.5838
948.5940
952.9479
968.7702
980.5447
989.2030
996.7635
1003.6389
1015.5143
1021.9452
1030.4601
1076.8652
1097.0552
1124.6850
1149.5661
1160.6265
1165.7389
1167.5076
1173.0788
1194.7224
1210.6359
1240.1635
1243.0909
1246.7364
1257.0550
1272.8007
1282.2497
1343.5749
1357.9730
1368.6400
1374.6738
1378.9657
1399.9768
1411.7681
1421.6856
1437.9635
1439.3772
1450.4838
1456.7596
1461.4959
1477.4942
1515.9273
1552.4568
1562.2368
1578.9943
1604.9803
1608.7287
1618.9952
1643.6550
2971.7182
3031.4667
3047.6515
3102.9965
3119.5188
3125.1662
3128.3155
3135.3042
3142.4908
3149.6208
3150.4753
3159.0201
3161.5790
3164.3493
3164.8265
3174.8347
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6662
-0.5440
-0.0642
0.8625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.4303
-132.3340
-134.8974
6.7202
-0.3582
2.4000
Report data
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