GENERAL INFO
Title:
/Catalytic_cycle_3 T4Syn_Si_Down_Trans_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19419
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C43H38BrN3O3
Calculation type:
Single point TS
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:
-4622.88828927
Eh
Zero-point correction
0.716251
Eh
Thermal correction to Energy
0.758397
Eh
Thermal correction to Enthalpy
0.759341
Eh
Thermal correction to Gibbs Free Energy
0.640548
Eh
Sum of electronic and zero-point Energies
-4622.172038
Eh
Sum of electronic and thermal Energies
-4622.129892
Eh
Sum of electronic and thermal Enthalpies
-4622.128948
Eh
Sum of electronic and thermal Free Energies
-4622.247741
Eh
Energy
Value
Units
IR spectrum
Selected frequency:
.... select ....
Base
-351.9509
19.6895
21.1601
23.3243
32.5819
38.5118
42.4750
53.5873
56.6654
61.6891
70.9000
75.9125
77.3355
87.5149
91.2343
101.8617
103.8500
106.5909
113.2074
126.0414
131.7234
133.5599
139.6277
148.5667
160.3193
165.9000
179.3641
186.5998
198.0295
204.6022
216.8011
221.2367
231.9117
246.9108
256.7733
261.8114
270.4154
285.5806
289.3622
301.2139
315.1922
321.2302
328.6213
334.0807
353.2153
364.8331
385.6846
396.7692
400.4069
409.9782
421.7058
423.0966
431.7250
437.2909
444.7516
464.5490
483.5607
495.6149
498.3782
502.8104
504.8290
511.5536
526.3670
528.3464
530.4203
543.5584
570.0203
586.8723
590.6816
593.2518
614.6622
619.2404
624.8974
629.2625
630.9464
641.2856
654.7547
664.1723
694.0595
705.9555
724.1284
725.4530
734.1283
736.1609
749.4598
752.0087
764.8011
771.7381
773.8638
778.5836
791.9190
809.1952
814.9038
826.1264
832.9195
845.5825
853.2258
859.7931
876.6796
879.3952
880.9029
883.5690
888.7258
905.4285
907.6785
920.7054
923.7595
933.8949
945.9863
952.5468
956.8234
961.9722
979.1548
997.0568
1002.7857
1007.8016
1010.5227
1011.1035
1015.0214
1017.7993
1018.3572
1019.3358
1027.3511
1028.1381
1030.1946
1037.0335
1038.8769
1041.0550
1046.3892
1049.5408
1052.6684
1054.9131
1057.3383
1058.9256
1062.4695
1065.2772
1066.8192
1103.9543
1104.5907
1108.2244
1111.3743
1120.2883
1126.8214
1136.6571
1150.7650
1153.9099
1158.1853
1180.1676
1183.1657
1184.4613
1189.8428
1208.1087
1217.5504
1222.2688
1231.8944
1238.7777
1242.5151
1245.0699
1258.8762
1262.4846
1266.6694
1271.4635
1277.2939
1286.1680
1296.5426
1303.9492
1313.7051
1315.9401
1320.3529
1324.0367
1336.2050
1345.0081
1345.8872
1354.5415
1357.5315
1371.6164
1375.2805
1376.7535
1385.3828
1391.9871
1395.2978
1403.2083
1414.2831
1422.4105
1429.5145
1430.9160
1436.8841
1442.6014
1444.2701
1453.9974
1459.2738
1461.5175
1463.4170
1466.9967
1470.6596
1478.2090
1479.6313
1502.7805
1507.2991
1508.4900
1518.9877
1524.0691
1528.3428
1533.1805
1533.2885
1541.1610
1581.7270
1595.1317
1655.4595
1661.5309
1662.6228
1669.4969
1681.0664
1685.6974
1686.7029
1692.6319
1693.6235
1696.3030
1704.3399
1709.2535
3057.1861
3059.3155
3061.7253
3064.6742
3077.2173
3077.7384
3120.0615
3136.5184
3140.1634
3141.8635
3142.1979
3153.6138
3156.1877
3168.7806
3170.4936
3176.1264
3178.2760
3182.8633
3183.4505
3184.7879
3188.3057
3200.8691
3201.9611
3202.6122
3203.7311
3205.1541
3212.0741
3212.8659
3217.7879
3218.5401
3219.0433
3220.7038
3224.9010
3231.8056
3234.0248
3234.4404
3236.1197
3245.9730
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6689
-0.8323
4.6060
4.7281
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-282.1626
-306.2856
-303.0958
8.4560
-8.7805
-0.5249
Report data
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