GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19329
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C23H31NO2
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:
-1098.97179735
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2565
-11.2290
2.5025
12.2667
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.4925
-117.5692
-152.6809
-6.5979
3.0590
-9.0390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1098.97179735
Eh
Zero-point correction
0.499087
Eh
Thermal correction to Energy
0.524576
Eh
Thermal correction to Enthalpy
0.525521
Eh
Thermal correction to Gibbs Free Energy
0.444093
Eh
Sum of electronic and zero-point Energies
-1098.472710
Eh
Sum of electronic and thermal Energies
-1098.447221
Eh
Sum of electronic and thermal Enthalpies
-1098.446277
Eh
Sum of electronic and thermal Free Energies
-1098.527704
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-52.0512
19.4702
28.3616
41.4944
63.3189
77.3745
86.1275
101.0444
110.4225
111.7900
126.0721
137.3398
158.4851
164.6004
170.0912
174.0666
187.2597
222.1286
234.0833
241.8693
245.2537
264.7716
273.2390
279.0566
284.9203
293.9268
333.5170
337.7562
362.3140
380.4270
411.6292
422.0565
426.6808
430.7883
459.4590
474.0935
509.6389
530.0657
565.7858
570.3108
600.8013
627.6921
656.3146
677.6091
699.8910
728.1490
738.6826
752.2599
760.2731
770.9119
785.7323
794.3460
803.8784
805.1197
817.9014
838.0927
855.4434
879.0842
883.0866
909.9191
918.0758
931.1221
957.6165
966.0870
993.0001
1005.4964
1013.1742
1015.5180
1022.0907
1025.7806
1038.4474
1042.1877
1060.9143
1067.8366
1068.9645
1076.5371
1081.8041
1091.1594
1095.6444
1101.8795
1106.7266
1106.8141
1142.9003
1154.4075
1169.5059
1172.3474
1189.9129
1191.3705
1203.8363
1208.9104
1236.3323
1261.9154
1277.8853
1286.7812
1298.6978
1300.9665
1308.6760
1322.0430
1333.9355
1357.5229
1360.8670
1369.5079
1370.7579
1374.7391
1387.7284
1392.5210
1401.6621
1405.9222
1422.3213
1425.3752
1435.7616
1451.4898
1454.5489
1460.3673
1463.7041
1466.2680
1468.2796
1471.3377
1471.8897
1473.7743
1478.2307
1481.4821
1483.7848
1485.2364
1489.0735
1502.0472
1504.4026
1541.1475
1642.1548
1663.1057
1693.1770
1711.4963
1727.4208
1830.2984
2937.9035
2977.8153
2991.9271
3017.7142
3065.2908
3080.6636
3082.2925
3083.6244
3103.3450
3113.9502
3138.1650
3141.0163
3162.3970
3168.5043
3171.9682
3172.2134
3174.4921
3176.7153
3177.1215
3177.9285
3178.4157
3187.4979
3189.2747
3196.0398
3201.9764
3206.6434
3211.8137
3213.6761
3221.3590
3231.8111
3257.3734
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2565
-11.2290
2.5025
12.2667
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.4925
-117.5692
-152.6809
-6.5979
3.0590
-9.0390
Report data
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