GENERAL INFO
Title:
/Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19336
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C28H32BrNO2
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:
-3863.80090512
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7321
-9.6342
2.3364
10.0636
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.8639
-168.6643
-192.9240
-0.4105
-4.4753
-6.5367
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3863.80090512
Eh
Zero-point correction
0.542797
Eh
Thermal correction to Energy
0.572815
Eh
Thermal correction to Enthalpy
0.573760
Eh
Thermal correction to Gibbs Free Energy
0.480504
Eh
Sum of electronic and zero-point Energies
-3863.258108
Eh
Sum of electronic and thermal Energies
-3863.228090
Eh
Sum of electronic and thermal Enthalpies
-3863.227145
Eh
Sum of electronic and thermal Free Energies
-3863.320401
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-47.2400
12.3707
26.8733
36.8172
38.6836
51.0078
58.4539
71.0486
80.8061
92.0852
96.3752
101.3734
114.9350
116.8612
134.7909
146.3941
156.7846
168.0928
197.0310
202.7423
204.3934
219.9486
227.2011
238.9798
246.7828
272.8093
277.0376
289.3063
308.2097
315.9628
328.0743
331.0772
341.6863
358.8739
378.2207
407.7179
415.5948
423.4528
426.6893
429.8220
458.3654
473.9210
504.2125
508.6153
543.4639
567.8573
577.3508
613.3966
627.4830
638.5229
640.8034
659.1585
679.7744
696.7433
727.3732
744.2902
745.8853
758.0402
769.8913
772.8567
786.9981
802.2414
805.7416
813.6098
826.7854
838.3843
856.2133
857.9281
871.6737
878.5635
882.9513
918.8720
929.2691
939.9279
958.7844
963.4922
977.3854
990.8667
1002.9936
1004.7758
1013.5615
1021.3626
1021.4772
1024.2656
1025.0695
1037.9349
1042.1777
1063.4660
1068.8897
1069.9934
1075.7697
1090.0179
1101.0041
1106.5776
1107.4569
1111.1539
1123.9156
1139.4658
1154.3810
1166.3132
1173.1754
1189.1704
1190.5134
1191.5686
1196.6516
1202.7611
1209.5726
1231.7007
1240.3820
1276.7383
1287.6973
1298.9854
1301.7522
1311.1173
1314.0040
1320.9604
1333.0990
1336.7283
1356.9284
1360.0967
1372.8808
1374.2817
1380.5045
1388.8754
1392.3721
1402.4944
1421.5891
1424.7815
1428.1492
1440.7585
1450.3139
1452.8895
1456.8405
1462.9721
1463.8541
1467.0376
1470.9447
1473.0737
1475.4039
1479.8530
1482.9081
1488.9320
1492.7909
1501.6049
1533.6779
1540.5509
1644.1678
1655.4850
1663.6802
1681.6413
1693.2221
1713.5510
1727.7612
1818.2414
2945.3410
2994.3264
3027.2747
3082.0560
3083.3745
3083.4563
3093.8044
3100.4370
3117.1532
3141.7178
3160.3499
3170.8010
3173.2520
3173.3586
3174.2933
3176.3281
3178.3501
3180.5207
3189.5930
3191.2562
3198.8899
3206.9470
3208.1395
3210.1834
3213.9243
3215.4115
3221.6270
3222.9785
3232.1364
3234.4608
3236.7483
3254.9764
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7321
-9.6342
2.3364
10.0636
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.8639
-168.6643
-192.9239
-0.4105
-4.4753
-6.5367
Report data
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