GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19344
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C22H29NO2
Calculation type:
Geometry optimization Minimum
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:
-1059.72219050
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4108
6.3052
3.8406
9.1533
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5172
-137.8113
-153.9186
-17.4140
-1.6100
2.8148
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1059.72219050
Eh
Zero-point correction
0.468051
Eh
Thermal correction to Energy
0.492917
Eh
Thermal correction to Enthalpy
0.493861
Eh
Thermal correction to Gibbs Free Energy
0.412118
Eh
Sum of electronic and zero-point Energies
-1059.254139
Eh
Sum of electronic and thermal Energies
-1059.229273
Eh
Sum of electronic and thermal Enthalpies
-1059.228329
Eh
Sum of electronic and thermal Free Energies
-1059.310073
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0506
30.0217
36.4858
42.9605
53.2130
63.4606
78.9516
95.6803
108.0525
113.7206
117.9239
124.2070
144.0095
159.4577
183.1033
200.5540
216.0595
240.8636
259.6505
262.4096
287.8872
296.7217
314.0505
317.8110
338.2659
351.9995
357.4896
379.5801
422.0260
429.4893
445.3852
479.8838
481.3748
486.5707
509.8045
553.9327
577.6368
602.8215
615.9721
629.9300
690.3057
715.8147
727.2659
727.8324
738.5622
772.2010
785.8862
794.5248
800.1824
805.0372
827.3820
834.1397
840.1213
863.8728
882.3647
889.0423
922.9256
932.3367
934.6394
942.2252
960.5309
968.0462
997.1577
1003.7508
1013.5164
1019.3446
1020.7480
1040.7375
1052.0605
1062.2677
1065.2101
1078.1519
1080.2156
1085.9121
1095.9652
1100.3933
1106.6695
1112.2368
1121.3626
1153.5242
1162.2726
1181.2928
1187.4370
1206.6634
1207.1680
1210.8493
1217.4093
1227.7743
1234.5984
1262.7465
1301.3577
1311.6797
1312.7236
1315.5670
1332.7232
1347.0124
1358.4617
1361.8216
1375.3949
1375.8739
1378.9071
1394.6373
1399.8509
1419.3349
1424.2545
1426.4909
1437.1178
1453.2207
1461.5187
1465.1622
1467.1816
1468.3455
1471.8625
1473.3295
1480.0466
1481.1149
1486.8162
1493.8135
1537.4595
1548.3578
1593.2735
1639.4929
1661.5675
1674.6642
1696.1948
1717.0778
1739.4502
1875.2239
2960.4695
3058.4760
3076.9164
3078.7837
3082.0381
3083.5629
3084.7754
3086.4656
3115.9668
3157.6908
3163.9028
3166.7207
3169.9122
3173.5582
3175.5462
3178.3047
3181.2486
3183.5792
3185.2222
3188.7842
3191.9545
3194.9205
3198.2547
3200.9316
3207.1216
3209.2061
3217.5530
3231.3562
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4108
6.3052
3.8406
9.1533
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5173
-137.8114
-153.9186
-17.4140
-1.6100
2.8148
Report data
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