GENERAL INFO
Title:
/Catalytic_cycle_3 I2_Cis_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19428
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C30H28BrN3O2
Calculation type:
Geometry optimization Minimum
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:
-4046.95410005
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8542
0.7725
6.0956
7.2531
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.6715
-215.5967
-252.8559
-2.4617
4.6698
1.9722
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4046.95410005
Eh
Zero-point correction
0.520704
Eh
Thermal correction to Energy
0.552617
Eh
Thermal correction to Enthalpy
0.553561
Eh
Thermal correction to Gibbs Free Energy
0.453777
Eh
Sum of electronic and zero-point Energies
-4046.433396
Eh
Sum of electronic and thermal Energies
-4046.401483
Eh
Sum of electronic and thermal Enthalpies
-4046.400539
Eh
Sum of electronic and thermal Free Energies
-4046.500323
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2335
17.4179
21.3121
27.1419
30.9340
42.4275
46.3397
56.5312
60.0106
85.7620
86.9462
111.3668
117.8665
122.6992
131.3029
150.6639
169.7377
173.5749
186.6003
196.0879
201.7892
214.0662
228.2606
233.0527
239.1169
274.4110
280.2213
297.5001
302.0516
315.1188
324.3769
343.8812
359.4501
362.8202
384.9728
392.3740
401.0237
423.2477
441.2275
447.8329
449.4809
475.5342
492.4098
504.9278
510.8566
531.3919
533.0345
537.2062
563.2546
578.8313
588.0590
597.6423
609.3164
619.3229
633.8614
641.6481
654.7707
675.0748
697.8118
713.6404
739.2649
741.4939
763.1458
777.9864
787.5987
817.4005
835.8017
839.0104
850.9638
863.7325
876.2319
887.4121
888.4421
892.6669
894.9163
918.0428
923.4260
956.0930
956.7487
975.2406
977.1251
997.6907
1000.3623
1007.9136
1008.7920
1013.2264
1021.3508
1028.5973
1030.4241
1041.6275
1044.5113
1049.2266
1052.5488
1057.2124
1059.0460
1061.4222
1062.1951
1101.8603
1111.8545
1113.0312
1125.6938
1142.8180
1155.3280
1174.7844
1186.2954
1187.3505
1193.8112
1201.6409
1217.9611
1230.3210
1232.3085
1243.9070
1257.2870
1268.2668
1277.5995
1289.3964
1300.4743
1306.0966
1313.1706
1320.9238
1329.5101
1331.2265
1335.4613
1337.0855
1346.7346
1370.7429
1371.3249
1377.9641
1387.7247
1392.1213
1406.6111
1408.4590
1413.5249
1438.8749
1439.1191
1441.0922
1449.0761
1451.3408
1454.2190
1454.9719
1460.4567
1465.0441
1475.6633
1502.4013
1507.8406
1508.8455
1531.9527
1535.5139
1551.1324
1624.5107
1645.5526
1677.8064
1681.6112
1688.5279
1697.4168
1700.2260
1705.1163
1755.5197
3041.5574
3058.1636
3064.5072
3066.5189
3082.8708
3131.3998
3137.4803
3143.8038
3146.0398
3156.4296
3174.0773
3175.2853
3179.1162
3180.6431
3182.9983
3193.1093
3200.5459
3203.5125
3205.1158
3210.2184
3212.0370
3220.8188
3229.7245
3232.5014
3235.8033
3237.0252
3242.0079
3793.0280
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8542
0.7725
6.0956
7.2531
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.6715
-215.5967
-252.8559
-2.4617
4.6699
1.9722
Report data
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