GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19341
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C22H29NO2
Calculation type:
Geometry optimization TS
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1059.70430901
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9938
-6.2582
5.9287
9.1257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.5643
-138.1899
-135.5402
-11.9306
9.8682
-11.9612
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1059.70430901
Eh
Zero-point correction
0.466883
Eh
Thermal correction to Energy
0.491002
Eh
Thermal correction to Enthalpy
0.491946
Eh
Thermal correction to Gibbs Free Energy
0.413864
Eh
Sum of electronic and zero-point Energies
-1059.237426
Eh
Sum of electronic and thermal Energies
-1059.213307
Eh
Sum of electronic and thermal Enthalpies
-1059.212363
Eh
Sum of electronic and thermal Free Energies
-1059.290445
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-612.8403
32.9406
43.2215
47.3272
67.0975
70.2213
79.8139
96.6497
101.0372
112.0806
118.6914
137.7942
148.4662
155.8126
173.8350
188.2647
226.4939
236.7963
242.6051
265.3253
281.4613
288.2027
293.4321
299.5568
329.9364
331.3086
366.6439
379.0309
392.7735
423.0406
424.9505
441.0670
481.6850
494.9075
519.0185
569.8546
578.6130
600.4387
609.1138
628.3906
680.3142
692.1864
728.8637
732.7387
745.9966
754.3808
782.8041
787.3035
801.8117
806.8654
813.7430
828.1823
836.2268
854.7956
872.4845
893.1529
905.7902
924.1494
931.0998
931.3958
947.9513
967.7531
984.1989
1006.4646
1013.3698
1023.3040
1030.3886
1035.6204
1044.4442
1048.4009
1063.2419
1067.1643
1086.8299
1092.9908
1096.3223
1105.0723
1106.2580
1108.6829
1117.0919
1145.7663
1153.2596
1183.2342
1187.2131
1192.6783
1213.5334
1217.8339
1220.9917
1223.1397
1237.8864
1261.0262
1286.6149
1294.7423
1305.1387
1331.6795
1348.3236
1354.2131
1357.1619
1365.2971
1371.5671
1375.1633
1379.0101
1380.8249
1397.4088
1401.1498
1408.7341
1424.9192
1428.1175
1437.5827
1453.9026
1459.4500
1463.1720
1466.7172
1467.3020
1473.2210
1475.9581
1481.6623
1488.1017
1492.4449
1496.9690
1539.9938
1600.7029
1607.4854
1665.0025
1670.6290
1695.0365
1728.4307
1743.1658
1878.6234
2943.2280
3014.3228
3073.9271
3083.1443
3085.3624
3087.4202
3098.7066
3101.4601
3125.5868
3151.0972
3152.9889
3161.2176
3166.3826
3168.0059
3169.2930
3171.1246
3180.8812
3183.3223
3186.4061
3187.7314
3196.6940
3198.1084
3204.1854
3206.8826
3212.5613
3215.5466
3220.2715
3232.1319
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9938
-6.2582
5.9287
9.1257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.5643
-138.1900
-135.5402
-11.9306
9.8683
-11.9612
Report data
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