GENERAL INFO
Title:
/OATS mOH-pCl
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42697
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C24H17ClCuIN2O
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - 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
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1778.56928447
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.4507
-2.2241
-8.0364
11.1823
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.0118
-196.0918
-178.0235
-4.6764
15.9319
11.6108
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1778.56928447
Eh
Zero-point correction
0.346646
Eh
Thermal correction to Energy
0.373365
Eh
Thermal correction to Enthalpy
0.374309
Eh
Thermal correction to Gibbs Free Energy
0.284842
Eh
Sum of electronic and zero-point Energies
-1778.222639
Eh
Sum of electronic and thermal Energies
-1778.195920
Eh
Sum of electronic and thermal Enthalpies
-1778.194976
Eh
Sum of electronic and thermal Free Energies
-1778.284443
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-201.1222
12.6162
16.7907
20.4108
27.6447
47.5421
50.5758
59.8391
79.9652
84.6167
96.7400
108.6365
127.3149
135.6251
143.1093
145.7855
155.0724
161.5566
177.4941
208.6221
233.2282
235.5010
254.4665
261.0337
273.2329
323.4311
366.4651
419.1704
420.0913
422.2631
424.7698
430.4285
439.2627
448.1606
456.2657
478.7093
511.7346
521.6646
539.1977
552.6512
560.4561
565.3078
619.9433
626.1708
643.4617
658.7174
676.5554
695.9274
708.6860
730.3358
738.1444
746.2499
781.3852
787.5836
807.6121
819.6609
820.9158
846.5832
861.3952
866.6194
866.7102
875.5988
898.3198
908.8690
956.5205
964.4141
968.9653
970.3872
972.1791
973.8929
992.2774
1003.2939
1008.2733
1011.5813
1030.2324
1054.6503
1074.0440
1079.5120
1097.9022
1110.7997
1121.3109
1124.8549
1134.4381
1169.2061
1180.2475
1193.0285
1206.7114
1210.0614
1239.1563
1239.3410
1256.7449
1285.2532
1295.8909
1312.6227
1315.3448
1324.0043
1345.7447
1347.2536
1366.7585
1381.1450
1418.8775
1443.7553
1455.8217
1463.5045
1474.7907
1489.8804
1492.0826
1506.2670
1541.1219
1555.8681
1592.8829
1596.2054
1614.0450
1618.5646
1629.8578
1640.7921
1655.1528
1670.0861
3152.2991
3158.9797
3177.1672
3191.0828
3200.3820
3207.1632
3207.7578
3211.3033
3211.6243
3216.0591
3217.5667
3219.2647
3231.1731
3232.3855
3234.2508
3246.2283
3684.6304
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.4507
-2.2241
-8.0363
11.1823
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.0117
-196.0917
-178.0234
-4.6764
15.9319
11.6108
Report data
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