GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19351
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C22H28ClNO2
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:
-1519.17352128
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3809
5.7420
2.9953
7.8188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.6669
-144.6347
-164.6104
-23.7146
0.5052
4.9462
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1519.17352128
Eh
Zero-point correction
0.460088
Eh
Thermal correction to Energy
0.486109
Eh
Thermal correction to Enthalpy
0.487053
Eh
Thermal correction to Gibbs Free Energy
0.402513
Eh
Sum of electronic and zero-point Energies
-1518.713434
Eh
Sum of electronic and thermal Energies
-1518.687412
Eh
Sum of electronic and thermal Enthalpies
-1518.686468
Eh
Sum of electronic and thermal Free Energies
-1518.771009
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6788
22.8182
34.2441
41.7815
52.0960
63.1397
80.5963
84.6321
99.5255
115.2388
121.1397
140.4344
141.8525
149.8218
152.9557
175.8305
199.7524
215.7742
228.8236
233.7682
263.9427
278.2772
298.0880
305.8385
318.5468
327.0567
333.4844
342.4314
373.6658
395.3240
423.0690
433.0110
458.8253
470.5222
480.0172
487.2206
497.4480
513.9282
566.5447
595.1150
628.4215
633.7518
655.7499
691.0599
725.2843
735.5954
741.5331
758.9080
776.0756
789.1174
800.6561
804.8926
811.6701
832.0637
848.0584
862.1666
874.9409
885.9402
923.9470
934.5500
944.4423
962.1146
978.2615
980.8354
998.2958
1006.6665
1013.3471
1016.6309
1024.0931
1042.9743
1061.2908
1065.5796
1072.1481
1077.9215
1082.8267
1096.9116
1100.3518
1104.7473
1110.5802
1149.7665
1153.9401
1178.4590
1180.5711
1189.0938
1192.9906
1204.9984
1205.9952
1208.9397
1228.2145
1243.7121
1272.6229
1297.2660
1310.2177
1312.5462
1321.2920
1331.6051
1350.4225
1351.2958
1364.8883
1377.5744
1378.6225
1381.7767
1389.0625
1403.6955
1420.1978
1425.2433
1427.7935
1439.3248
1457.5610
1463.9362
1466.3523
1467.0288
1467.7698
1470.8538
1472.7257
1481.7486
1482.8047
1491.4901
1493.0771
1537.9701
1554.8030
1632.3519
1645.8633
1675.4713
1695.6295
1714.3019
1726.9711
1760.1280
2050.2890
2969.6216
3054.3477
3073.2497
3079.2883
3081.8110
3089.0696
3091.7842
3094.2589
3112.0405
3159.0232
3165.4629
3166.4845
3171.4678
3176.1007
3179.3953
3181.4916
3184.1479
3185.1380
3186.9225
3194.7366
3197.3649
3199.2210
3202.2467
3209.7377
3210.5666
3218.3744
3230.8446
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3808
5.7420
2.9953
7.8188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.6668
-144.6347
-164.6104
-23.7146
0.5051
4.9462
Report data
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