GENERAL INFO
Title:
/Catalytic_cycle_1 T4Syn_Re_Down_Trans_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19497
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:
-2278.23161868
Eh
Zero-point correction
0.635144
Eh
Thermal correction to Energy
0.672591
Eh
Thermal correction to Enthalpy
0.673535
Eh
Thermal correction to Gibbs Free Energy
0.565391
Eh
Sum of electronic and zero-point Energies
-2277.596475
Eh
Sum of electronic and thermal Energies
-2277.559028
Eh
Sum of electronic and thermal Enthalpies
-2277.558084
Eh
Sum of electronic and thermal Free Energies
-2277.666228
Eh
Energy
Value
Units
IR spectrum
Selected frequency:
.... select ....
Base
-433.2260
21.2491
23.4770
32.1213
35.7030
43.4653
49.1060
57.2030
63.3383
68.3338
77.2877
79.5183
88.2576
91.9695
99.3103
104.2222
110.0590
128.2259
135.1802
143.6805
150.5572
164.7885
181.1747
185.6063
193.1080
209.3555
210.3831
231.5684
242.7176
245.6818
254.0995
262.6099
276.1426
279.4726
282.9422
318.0297
326.7809
327.7009
335.2324
349.3791
356.8049
377.5896
383.1032
407.1521
414.2123
415.8678
421.7085
431.5398
461.3380
473.9470
482.9533
497.6336
506.4595
516.4738
527.7989
532.4460
536.0281
540.2461
573.7593
582.0241
588.4616
592.3598
595.9527
605.1189
615.7022
619.6482
630.1174
634.2606
655.7059
669.2484
713.4314
725.1233
733.7930
737.5612
741.8529
745.2978
766.3867
772.8119
781.9120
785.6602
790.3414
814.8771
836.1150
839.3181
853.4186
865.0917
873.3489
878.1670
879.4913
888.5604
892.0895
901.0473
910.0285
915.3625
926.7761
946.8047
949.5376
959.6176
979.2475
980.9766
988.5970
1010.5730
1012.4311
1014.3059
1020.1050
1021.2143
1023.7997
1029.6967
1033.6205
1040.1994
1044.9160
1048.3029
1049.2134
1052.5116
1053.8365
1054.2111
1060.9223
1064.5488
1066.1232
1079.1969
1094.9636
1099.7964
1112.5237
1120.5202
1123.1734
1145.5473
1152.8346
1156.2264
1157.4586
1178.1761
1184.7770
1189.8013
1196.0585
1198.0846
1224.9968
1230.9879
1233.5615
1236.6420
1239.3082
1251.2721
1255.4588
1261.0672
1275.3771
1277.8531
1295.9232
1311.1424
1315.2242
1326.2000
1332.8788
1340.7960
1342.8996
1346.2594
1360.2090
1361.9581
1370.1876
1376.2662
1381.5126
1386.5503
1393.1344
1411.0760
1413.2993
1419.1367
1430.3057
1436.9299
1441.5079
1446.4383
1449.8747
1453.8395
1455.8317
1457.2921
1461.7977
1468.6984
1475.9275
1490.8407
1493.4305
1503.4807
1504.9048
1510.9451
1512.0538
1528.5458
1531.6205
1538.0204
1578.4257
1609.2267
1660.4399
1674.3646
1677.1458
1688.0086
1689.8933
1693.2957
1696.1886
1699.6695
1705.3501
1742.8140
3061.3142
3064.1309
3064.8888
3067.8810
3069.5933
3079.4026
3136.1004
3139.6051
3142.7451
3149.5099
3151.7714
3151.9861
3169.3119
3169.9691
3172.7531
3173.5835
3179.5818
3181.2291
3182.3536
3184.6857
3195.1744
3200.5533
3202.2624
3202.3474
3212.7024
3213.6679
3213.9270
3220.5695
3221.5636
3222.2014
3224.6075
3232.4691
3233.2556
3243.0380
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6290
5.1640
8.8852
10.8988
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-251.0554
-251.4234
-265.7568
-10.3320
3.4064
-5.5278
Report data
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