GENERAL INFO
Title:
AzoDyoSnTSbutwH_log
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/328444
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Tantillo, Dean
Formula:
C20H31O2
Calculation type:
Geometry optimization TS
Method(s):
RmPW1PW91
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-930.838532309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8904
1.2460
-1.0018
1.8301
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.2169
-116.7940
-127.4349
-2.4572
-4.2113
1.7494
JOB
|
Energies
Energy
Value
Units
SCF Done:
-930.838532309
Eh
Zero-point correction
0.475853
Eh
Thermal correction to Energy
0.497789
Eh
Thermal correction to Enthalpy
0.498733
Eh
Thermal correction to Gibbs Free Energy
0.427156
Eh
Sum of electronic and zero-point Energies
-930.362680
Eh
Sum of electronic and thermal Energies
-930.340743
Eh
Sum of electronic and thermal Enthalpies
-930.339799
Eh
Sum of electronic and thermal Free Energies
-930.411376
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-378.5588
33.5203
60.8663
66.9834
83.8634
90.9645
114.3278
126.4025
151.7524
164.8497
180.6126
199.9814
206.2055
213.8477
230.5020
236.9942
254.6558
258.0578
265.6725
277.2700
306.4630
316.7236
320.9754
333.2041
363.8725
375.3311
383.2623
394.6301
420.3032
427.4955
449.1879
479.5225
519.3146
562.6410
576.2799
591.7517
609.5597
626.1132
642.3808
658.7267
681.8886
719.4620
753.1701
767.1163
780.2076
828.6017
836.6264
862.0642
872.2093
878.5473
898.8317
904.0840
927.0087
934.5907
945.4749
964.5516
976.8366
979.9468
1000.7524
1008.6407
1016.0929
1024.3905
1037.6723
1043.5267
1057.6807
1066.1510
1078.0786
1093.6235
1097.3707
1118.2588
1124.8767
1137.5893
1156.3762
1169.1253
1175.8531
1191.0897
1198.7588
1203.6545
1213.5206
1232.4422
1241.2403
1253.1638
1266.5152
1271.2050
1287.9130
1292.7075
1299.9143
1317.0680
1318.7031
1333.8512
1349.0773
1354.3356
1358.4731
1361.3293
1375.7234
1382.0128
1397.3753
1400.2277
1401.6585
1415.0566
1416.3602
1417.7155
1424.7147
1428.9517
1436.3915
1469.3046
1484.0323
1484.9591
1489.2155
1491.1975
1497.1921
1499.4215
1503.8017
1505.7974
1508.1224
1515.2314
1517.4358
1524.1060
1528.5379
1548.6091
1757.3886
1824.2731
2262.2006
3004.7749
3037.1917
3050.9834
3052.4582
3058.9748
3060.1825
3064.6614
3068.5329
3084.7605
3087.5049
3088.1706
3090.8898
3101.0602
3104.6631
3124.7818
3131.3112
3135.7460
3144.6543
3147.9978
3149.8953
3153.6266
3154.6475
3161.1336
3166.3368
3168.1339
3171.6841
3172.3584
3175.6792
3219.9896
3798.0632
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8904
1.2460
-1.0018
1.8301
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.2169
-116.7940
-127.4349
-2.4572
-4.2113
1.7494
Report data
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