GENERAL INFO
Title:
/Catalytic_cycle_3 T4Anti_Si_Down_Trans_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19420
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:
-4622.88871741
Eh
Zero-point correction
0.715931
Eh
Thermal correction to Energy
0.758133
Eh
Thermal correction to Enthalpy
0.759077
Eh
Thermal correction to Gibbs Free Energy
0.639492
Eh
Sum of electronic and zero-point Energies
-4622.172786
Eh
Sum of electronic and thermal Energies
-4622.130584
Eh
Sum of electronic and thermal Enthalpies
-4622.129640
Eh
Sum of electronic and thermal Free Energies
-4622.249225
Eh
Energy
Value
Units
IR spectrum
Selected frequency:
.... select ....
Base
-335.4868
8.7483
20.5269
21.0974
32.4390
42.6916
46.5689
53.9967
56.8151
62.2143
67.2502
78.3572
82.7399
88.9105
92.4268
101.0562
108.3450
110.4717
115.5237
122.7202
129.9288
133.0049
136.5146
142.3490
148.2180
167.8028
172.5317
181.9233
194.7999
200.1527
221.7741
223.3746
231.9450
246.1269
262.6681
268.0220
273.2943
281.5074
290.9574
300.8404
306.6194
313.2251
323.6585
324.8060
354.7429
368.6085
384.4458
401.0490
405.1789
413.8273
419.6868
421.7710
427.4342
437.4962
449.5630
470.4100
475.4892
498.9169
500.9284
501.4270
505.5128
512.5922
527.8161
530.0927
533.8041
546.0495
572.3970
584.0265
591.8994
594.7083
612.7920
622.6823
625.2597
629.2253
635.5216
639.4586
650.8284
665.3829
698.3308
710.3983
720.9211
723.1189
731.4506
747.5360
747.6663
751.5636
761.3666
769.1385
774.2469
775.7606
792.5953
809.2557
817.2144
820.9697
829.0840
844.4142
850.8467
859.5376
866.2179
872.3422
880.3336
884.4520
892.7536
900.8509
915.9779
921.6142
924.5411
944.2000
948.9452
951.7795
957.3593
966.9194
980.5781
995.6449
996.8829
999.8154
1010.5281
1011.5714
1012.3093
1013.8695
1018.1134
1022.7616
1024.7845
1027.8431
1030.8592
1035.8948
1036.4843
1038.1820
1041.7795
1047.1079
1048.6003
1050.5337
1054.6367
1059.3408
1060.2565
1064.8078
1066.6549
1089.5187
1103.8272
1105.0909
1108.4413
1112.5801
1127.4273
1132.8721
1149.0189
1151.8692
1155.3278
1174.5739
1181.4704
1183.8131
1192.1393
1195.7803
1205.7660
1214.4329
1218.4649
1230.8464
1238.2544
1239.2458
1252.9888
1260.9109
1267.9567
1268.6878
1278.3105
1287.5936
1295.8575
1296.4944
1315.0821
1316.8134
1321.0576
1325.4888
1334.5273
1341.4307
1346.2706
1355.1065
1360.0806
1368.6135
1371.7420
1375.2728
1392.1214
1392.8612
1393.8671
1401.2970
1414.5501
1416.8125
1418.0144
1429.2151
1436.5757
1442.9929
1445.6303
1451.4257
1455.1692
1459.0642
1461.3651
1464.1948
1468.9793
1472.3678
1479.5389
1500.8941
1506.8561
1509.0419
1512.8293
1518.0980
1524.6161
1528.1756
1533.3442
1541.4854
1562.3456
1610.2231
1655.3925
1662.4342
1664.7435
1679.9240
1681.0200
1686.1673
1687.3948
1687.9445
1694.8481
1702.7608
1706.7435
1710.1423
3041.8556
3062.7491
3063.0246
3064.0047
3082.7175
3086.5829
3115.1076
3138.8422
3139.8502
3142.1475
3143.9014
3151.4617
3171.0267
3174.1361
3177.0721
3179.1349
3179.4772
3183.6665
3185.4521
3186.4961
3194.2740
3201.4344
3204.5960
3205.8398
3206.0058
3207.3297
3211.0002
3213.3782
3214.2643
3220.3090
3222.6689
3224.5423
3230.3251
3231.8111
3236.1054
3238.7257
3244.4175
3253.7887
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5687
1.2490
5.3087
7.1145
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-302.5154
-291.1223
-308.1588
14.2542
-15.8275
1.4983
Report data
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