GENERAL INFO
Title:
/Catalytic_cycle_3 T4Syn_Re_Up_Trans_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19407
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C43H38BrN3O3
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:
-4622.89592760
Eh
Zero-point correction
0.716898
Eh
Thermal correction to Energy
0.758774
Eh
Thermal correction to Enthalpy
0.759718
Eh
Thermal correction to Gibbs Free Energy
0.641790
Eh
Sum of electronic and zero-point Energies
-4622.179030
Eh
Sum of electronic and thermal Energies
-4622.137153
Eh
Sum of electronic and thermal Enthalpies
-4622.136209
Eh
Sum of electronic and thermal Free Energies
-4622.254137
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-442.1564
17.3799
21.7292
25.5001
33.3955
41.2338
45.5678
47.2234
57.5624
67.6352
68.3169
74.4034
88.5234
89.5691
97.6926
100.6610
107.8432
111.9604
117.7391
125.8418
131.2230
134.2933
141.6058
144.8232
152.2087
177.0047
185.3683
193.8730
197.2783
219.2293
222.8989
223.3545
238.7635
253.4140
254.9109
273.1280
283.9537
286.7490
292.9558
307.9028
319.7672
326.4157
337.0782
341.9154
343.9564
378.2493
387.6302
397.0643
411.0287
417.5456
422.9382
425.0090
427.0111
450.5092
451.3857
455.7088
469.8622
492.9885
497.7604
500.6750
506.1574
518.7389
531.5164
539.6339
544.9388
553.1179
561.1959
587.1144
594.1890
600.9081
610.3521
620.2767
626.8657
630.1859
632.9894
641.9150
656.3768
665.0244
692.5546
708.2548
723.8144
724.6459
727.0393
730.3420
733.9420
759.8865
763.3773
771.1011
773.5886
778.8022
802.1324
811.5671
815.8402
826.8542
831.9202
838.5099
861.5483
863.0284
873.1297
875.8191
878.8107
888.4758
890.6245
897.9552
900.6104
920.6365
924.6479
930.0815
953.4397
954.8769
957.3032
966.8498
974.1895
997.6475
1001.0454
1004.7250
1005.5325
1012.5242
1017.7328
1019.1335
1021.7744
1024.4593
1026.3035
1028.6553
1039.5468
1039.8774
1042.7735
1043.3334
1046.5449
1050.0869
1051.7960
1053.2365
1054.4849
1058.3928
1059.2875
1064.0289
1077.5451
1107.9096
1108.3241
1109.1421
1113.2675
1122.4703
1136.2287
1139.9142
1150.7587
1153.7927
1154.1544
1181.1073
1184.0940
1191.5889
1191.9525
1199.5071
1213.6404
1215.8595
1219.3572
1233.7096
1240.4163
1244.4491
1251.9866
1260.9581
1271.5111
1275.7684
1278.7085
1286.7979
1295.6035
1298.8523
1305.1261
1315.1403
1320.2942
1324.7203
1325.8884
1332.6456
1357.4537
1362.4384
1364.2199
1371.0387
1374.8588
1375.7641
1387.8543
1388.5706
1395.2514
1411.5883
1413.5705
1420.6333
1424.5982
1436.1270
1438.9789
1440.3385
1444.0316
1447.8706
1449.3962
1459.3964
1463.3033
1464.0456
1466.5097
1475.0813
1478.1078
1505.8951
1506.8629
1507.9028
1515.7126
1529.0163
1529.9848
1532.9946
1533.7563
1539.6689
1580.2450
1596.4422
1653.0669
1661.2518
1662.8115
1681.2640
1682.7656
1685.5269
1687.8670
1689.2552
1696.9613
1699.8738
1702.6249
1704.0678
3057.2927
3059.9142
3060.6551
3063.5812
3067.6485
3084.4540
3102.4219
3137.1641
3138.8961
3143.8334
3144.5797
3157.4400
3171.9243
3175.1178
3175.8887
3180.2925
3180.3908
3185.7975
3187.6079
3188.5670
3195.9636
3197.1122
3203.4451
3203.4901
3204.4372
3205.2717
3210.9774
3213.2281
3214.5286
3217.5711
3219.6617
3220.4334
3226.9093
3231.5352
3232.0539
3236.0560
3237.9273
3297.8562
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7378
3.8564
5.2592
6.7491
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-292.4601
-302.8300
-300.5726
-11.8121
-8.1381
4.1802
Report data
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