GENERAL INFO
Title:
/Catalytic_cycle_1 T5Anti_Si_Up_Trans_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19485
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C37H34ClN3O3
Calculation type:
Single point Structure
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-2278.26016321
Eh
Zero-point correction
0.637423
Eh
Thermal correction to Energy
0.674276
Eh
Thermal correction to Enthalpy
0.675220
Eh
Thermal correction to Gibbs Free Energy
0.566970
Eh
Sum of electronic and zero-point Energies
-2277.622740
Eh
Sum of electronic and thermal Energies
-2277.585887
Eh
Sum of electronic and thermal Enthalpies
-2277.584943
Eh
Sum of electronic and thermal Free Energies
-2277.693194
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-29.4447
13.5365
18.5619
24.5611
32.9812
38.1667
42.8260
50.1689
56.9402
65.4578
67.1869
77.1049
81.9072
90.4040
97.4956
112.5648
123.3598
138.4140
143.6329
161.5928
171.0805
178.2636
189.9752
193.4570
203.8735
221.1805
224.1315
236.4488
241.9567
247.1584
267.7085
281.5241
284.6831
285.2809
299.0559
318.3650
327.0392
333.4437
356.6961
367.4284
381.1440
402.6836
409.6031
417.0550
420.4907
423.1553
444.5107
453.7895
474.4830
491.2748
497.1856
502.9455
516.1436
519.4596
528.1625
536.7761
547.6812
552.9930
581.6329
588.4196
591.5671
598.7213
607.3368
611.4605
625.5577
629.9132
642.2880
649.4250
688.5210
711.9958
722.3982
726.8492
728.0684
735.4666
747.5432
762.0566
765.6973
776.6009
780.4190
782.8076
800.7101
818.2434
834.2021
835.7113
867.8124
876.3835
880.7686
885.3699
888.6051
897.9007
913.6101
921.4904
922.4479
935.5577
959.6989
960.0889
965.2282
972.7095
982.7474
986.0768
1008.1270
1012.7974
1017.0407
1019.6666
1027.8240
1032.0016
1035.9329
1038.4191
1042.9496
1044.2752
1045.9001
1046.9727
1049.8517
1052.9624
1055.5064
1057.8589
1061.5536
1062.6080
1065.2513
1083.2695
1087.4405
1112.1988
1115.1195
1141.8748
1146.6349
1155.8013
1157.2648
1169.5165
1182.8180
1185.4252
1192.0008
1194.8814
1199.9289
1207.5963
1220.6227
1234.9405
1237.2844
1239.4728
1249.7442
1254.7622
1257.6001
1262.3003
1279.0504
1297.8156
1304.5502
1321.4502
1323.9572
1325.6061
1328.6852
1331.7445
1335.0315
1351.0836
1357.0002
1363.1324
1369.8281
1371.7439
1374.4819
1377.6391
1378.6299
1391.8152
1410.3150
1410.8003
1413.5618
1439.9158
1441.2017
1442.9533
1445.8200
1453.2796
1457.6504
1460.2504
1462.2330
1462.4970
1465.4452
1470.3923
1492.7113
1504.7872
1508.0722
1512.4544
1517.3311
1525.6520
1531.8899
1539.5233
1566.2431
1568.0180
1672.9620
1678.6531
1682.0618
1683.9289
1692.1387
1697.1518
1697.9074
1699.1113
1726.8556
1823.5706
3058.0169
3066.4977
3068.3751
3077.6735
3086.2506
3089.1778
3091.1781
3115.2644
3136.0837
3150.3987
3151.2359
3157.3772
3159.2004
3160.0369
3165.1528
3176.7316
3176.9398
3177.4851
3182.5243
3185.8784
3189.3971
3191.3584
3201.8465
3205.3295
3207.1756
3210.3059
3211.8430
3216.3175
3218.3657
3224.7097
3228.4836
3232.0355
3236.4682
3239.3714
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3041
-4.9165
15.3907
16.2095
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-229.4247
-260.0082
-297.9845
-3.7038
-15.4774
24.0283
Report data
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