GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19337
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C28H32BrNO2
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:
-3863.81826777
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4110
5.2268
2.0388
8.5192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.6391
-195.4162
-206.5771
-27.5667
-8.5500
-2.1473
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3863.81826777
Eh
Zero-point correction
0.540853
Eh
Thermal correction to Energy
0.571658
Eh
Thermal correction to Enthalpy
0.572602
Eh
Thermal correction to Gibbs Free Energy
0.476613
Eh
Sum of electronic and zero-point Energies
-3863.277415
Eh
Sum of electronic and thermal Energies
-3863.246610
Eh
Sum of electronic and thermal Enthalpies
-3863.245666
Eh
Sum of electronic and thermal Free Energies
-3863.341655
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1192
21.2854
27.9056
37.1954
41.3163
60.2165
62.0824
72.4999
80.3061
87.2012
95.8479
105.4242
107.5153
110.5602
121.1115
140.1536
151.7512
153.9613
182.7534
222.5320
227.9734
235.8490
247.4547
252.0452
254.1640
267.5435
277.7007
293.1873
304.5935
311.0957
328.6636
334.5097
345.0894
359.2474
372.8563
413.4622
420.9606
424.7296
453.1684
459.4644
469.3442
478.7003
484.4139
516.0217
519.0487
541.2052
578.1350
616.0939
626.2718
638.0004
640.0466
662.9189
687.7049
692.2403
727.0731
731.8298
750.8590
760.2252
769.5990
772.6229
797.2399
799.5612
800.1017
820.0911
826.6168
847.7338
863.4776
866.5331
872.0146
880.6316
883.1801
928.1974
934.1557
938.0345
957.5992
971.1252
984.9972
998.4388
999.5470
1013.3638
1015.3013
1020.2785
1020.8984
1021.2245
1023.8685
1041.2171
1062.0791
1063.8694
1074.3565
1075.8893
1082.2515
1095.1894
1100.0651
1106.9338
1107.3721
1110.7971
1116.4629
1141.6045
1153.7143
1166.9947
1181.0665
1181.4080
1184.5806
1191.5093
1203.0676
1205.1688
1207.7694
1229.9791
1250.9162
1269.7631
1291.0202
1294.1087
1306.6083
1309.7701
1313.5264
1318.3495
1321.5996
1339.4347
1352.1703
1354.9331
1361.1965
1373.8015
1378.3762
1381.9200
1392.5355
1401.6876
1418.6318
1424.4632
1426.4503
1438.3615
1449.3521
1453.3691
1460.2099
1464.9371
1466.7753
1468.6318
1473.0972
1473.6758
1478.3743
1483.1560
1487.1544
1490.8886
1530.6110
1541.7236
1555.3266
1623.8600
1636.0753
1663.2156
1665.1075
1683.8717
1693.3428
1706.3409
1724.3658
1748.4097
2026.7118
2958.8151
3059.2023
3073.9972
3078.2591
3083.1726
3087.4531
3092.5301
3094.0171
3115.9755
3156.3098
3162.7821
3165.9298
3168.9675
3173.6960
3177.0092
3179.5274
3180.9924
3181.5260
3187.2494
3190.2756
3190.7892
3197.1014
3202.9320
3204.3987
3208.7492
3210.2353
3221.0085
3227.5409
3229.3292
3234.6348
3236.0740
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4110
5.2268
2.0388
8.5192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.6391
-195.4163
-206.5771
-27.5667
-8.5500
-2.1472
Report data
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