GENERAL INFO
Title:
/gaussian_without_au/single_point_energy A_Stilb_cis
Browse item:
https://iochembd.chem.ku.dk:443/browse/handle/100/160
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Bro-Jørgensen, William
Formula:
C45H42N2S2
Calculation type:
Geometry optimization Minimum
Method(s):
RM052X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2646.53555761
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4221
0.5888
0.1372
0.7373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-251.0276
-269.4785
-294.0592
-0.5342
7.3522
2.0921
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2646.53555761
Eh
Zero-point correction
0.758266
Eh
Thermal correction to Energy
0.802391
Eh
Thermal correction to Enthalpy
0.803336
Eh
Thermal correction to Gibbs Free Energy
0.671313
Eh
Sum of electronic and zero-point Energies
-2645.777291
Eh
Sum of electronic and thermal Energies
-2645.733166
Eh
Sum of electronic and thermal Enthalpies
-2645.732222
Eh
Sum of electronic and thermal Free Energies
-2645.864244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.3383
5.9240
7.9670
14.4421
14.8333
18.5466
20.1125
27.4483
32.1628
37.7823
38.7441
39.8665
41.6554
44.1267
50.0203
57.2317
71.1104
81.7211
85.0002
87.9819
106.3134
114.1027
135.4035
138.4715
142.9121
150.1600
161.4978
170.6807
174.2773
176.7615
203.9503
214.1306
231.4858
247.3572
249.4643
261.3588
263.4652
265.6106
302.3039
308.9518
319.9346
324.8712
329.2631
334.9452
346.0787
356.2687
367.1726
373.0189
385.6994
406.2483
421.7500
423.7958
426.5176
427.6179
429.3951
432.3672
437.4726
439.8715
457.6400
463.4524
480.4808
482.8247
516.0904
532.8075
535.3377
537.7396
540.2307
545.1615
569.4301
594.2835
599.8564
635.4649
638.9512
649.0892
650.4060
652.9075
657.1112
658.8533
664.6002
692.5499
711.9071
739.7466
744.3628
746.8046
747.4094
753.9008
756.6611
761.0183
763.0097
773.0626
777.2182
822.3114
823.4146
856.4325
857.6336
858.5904
859.7430
862.8185
865.7694
866.9375
868.2269
869.4127
871.3415
872.6248
877.0526
882.0644
903.5659
933.8987
947.4751
955.3325
955.6630
957.1155
957.7574
985.2003
985.4046
991.9502
992.8656
994.8085
995.6073
998.8112
1001.5640
1003.0126
1005.3742
1007.5837
1012.5495
1014.0472
1016.6050
1018.9894
1019.5027
1020.2164
1023.9553
1025.1498
1034.8981
1042.4280
1043.0284
1045.6077
1047.2890
1047.7052
1051.7757
1066.2304
1078.2387
1079.0859
1122.9565
1137.0903
1138.9060
1146.5083
1148.4987
1150.0959
1151.2827
1155.8660
1158.0743
1168.3792
1203.3720
1205.7680
1209.3745
1211.5008
1211.8436
1215.3495
1223.7471
1240.0479
1242.1315
1247.2078
1257.8062
1258.3947
1288.0801
1291.5451
1296.9587
1314.5250
1318.4416
1320.7609
1324.0087
1325.5840
1333.5786
1337.2427
1338.5103
1341.2156
1342.3917
1346.8960
1348.8370
1355.3387
1365.5995
1365.9048
1369.2900
1371.6797
1375.9099
1377.2890
1401.4958
1424.4489
1425.2974
1458.1623
1460.1075
1470.4155
1471.9086
1476.1741
1479.5251
1483.1243
1483.1613
1494.2495
1495.3865
1496.3158
1497.3595
1502.3131
1502.4438
1508.7521
1509.4851
1514.3300
1551.6972
1554.8736
1565.7950
1570.0896
1574.4448
1577.1419
1635.6107
1637.8854
1648.9567
1650.4243
1661.5029
1662.2267
1679.3305
1680.8171
1687.2996
1689.7797
1699.9414
1700.8176
1727.6986
3065.4680
3068.4078
3092.5229
3092.6370
3108.9719
3109.7196
3109.9187
3128.5873
3132.9260
3145.9503
3146.3761
3164.2067
3174.0979
3174.3774
3193.7526
3194.2535
3202.2674
3202.2978
3229.0797
3229.8052
3230.3958
3232.0534
3232.5442
3232.6391
3241.6123
3242.7131
3245.2022
3247.8367
3250.6589
3251.0047
3251.7379
3253.6668
3253.8515
3254.1663
3254.8012
3255.3400
3258.8135
3259.2821
3260.1006
3261.9569
3277.5268
3279.5906
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4221
0.5888
0.1372
0.7373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-251.0276
-269.4785
-294.0592
-0.5343
7.3522
2.0921
Report data
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