GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiI3_CisDD_to_TransDU_2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19342
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:
-1059.70494067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0212
-7.3998
6.4667
10.6182
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.9447
-134.3311
-134.4172
-14.1668
12.1207
-14.3896
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1059.70494067
Eh
Zero-point correction
0.470544
Eh
Thermal correction to Energy
0.495128
Eh
Thermal correction to Enthalpy
0.496073
Eh
Thermal correction to Gibbs Free Energy
0.416425
Eh
Sum of electronic and zero-point Energies
-1059.234396
Eh
Sum of electronic and thermal Energies
-1059.209812
Eh
Sum of electronic and thermal Enthalpies
-1059.208868
Eh
Sum of electronic and thermal Free Energies
-1059.288516
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5435
34.4720
42.8289
65.7813
68.8414
80.8401
97.7040
99.1034
109.6384
113.6944
130.2943
143.5940
145.5522
154.1005
184.3625
211.2390
237.2016
242.2989
247.7403
264.7655
272.9645
290.5383
294.5353
308.8125
328.6725
359.4981
367.6225
375.8603
400.0713
423.3155
428.9462
475.7669
486.7883
504.5686
565.7143
578.0294
597.6834
602.8666
610.0480
627.9649
684.0492
728.8777
731.0302
739.0669
745.4293
768.5011
785.6697
789.5238
805.6404
811.6792
831.2059
833.5348
835.4048
853.6685
889.9518
895.4969
917.9928
920.6231
926.0216
936.9451
965.2299
975.3222
980.7191
1007.3988
1012.8187
1021.6392
1030.1708
1039.4866
1045.6247
1048.2786
1062.8252
1083.2717
1085.4140
1089.5352
1101.5518
1103.6889
1109.0253
1110.4193
1149.4708
1153.4630
1165.5476
1184.7062
1192.2057
1200.3245
1208.7878
1214.3067
1221.4555
1237.2831
1264.6197
1297.7830
1302.2380
1305.0784
1334.4912
1336.3296
1354.1355
1360.7033
1364.3778
1368.0900
1375.6008
1380.6192
1392.0865
1396.0002
1400.7203
1410.3740
1426.2663
1428.1569
1436.7576
1454.6215
1459.8766
1464.1520
1467.2261
1469.5498
1473.8146
1476.4649
1479.5064
1488.6376
1491.5138
1496.4294
1538.3993
1542.1448
1563.7276
1653.0535
1669.8245
1693.3067
1722.6755
1733.2743
1825.7524
2367.8262
2934.4796
3009.7800
3077.0832
3084.9487
3086.1782
3099.5703
3104.5576
3108.5522
3136.9761
3163.1567
3164.6840
3166.4147
3168.5259
3171.9176
3174.5039
3176.2274
3180.8961
3185.1775
3189.6723
3193.7637
3195.5611
3197.2291
3202.7406
3203.3499
3210.8827
3213.2982
3218.9477
3231.6453
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0212
-7.3998
6.4667
10.6182
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.9447
-134.3311
-134.4173
-14.1668
12.1208
-14.3896
Report data
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