GENERAL INFO
Title:
/OATS mNO2-pMe
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42699
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C25H19CuIN3O2
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:
-1487.58443240
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7605
4.8627
-5.1145
10.4894
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.1817
-231.7224
-174.7833
8.4334
11.6214
45.9677
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1487.58443240
Eh
Zero-point correction
0.382630
Eh
Thermal correction to Energy
0.411282
Eh
Thermal correction to Enthalpy
0.412226
Eh
Thermal correction to Gibbs Free Energy
0.317815
Eh
Sum of electronic and zero-point Energies
-1487.201802
Eh
Sum of electronic and thermal Energies
-1487.173151
Eh
Sum of electronic and thermal Enthalpies
-1487.172207
Eh
Sum of electronic and thermal Free Energies
-1487.266617
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-177.9393
9.2630
18.1830
24.5408
29.6732
40.3026
52.0461
59.1898
60.5201
65.4388
79.0289
81.9027
90.3654
117.0675
118.5812
131.2848
135.4017
143.8913
154.3867
176.7772
178.6557
183.4882
225.8142
235.2418
254.5659
257.7387
272.4366
299.6515
362.7540
405.5913
409.8187
419.6047
421.0675
422.9004
449.5711
463.8788
472.6353
479.1863
512.4137
521.7825
534.0952
536.4996
560.8292
564.6733
619.9445
634.6652
643.5108
648.0526
691.2001
692.2500
719.9283
730.1981
737.6907
743.0050
747.1077
784.2731
787.2300
808.7339
819.6852
823.1375
839.2251
847.7030
866.7163
871.1703
875.2371
907.1190
908.4733
960.1958
962.3785
970.4631
972.7026
975.2407
975.7561
992.0937
995.9324
1007.8563
1010.4289
1011.5318
1021.1207
1044.3164
1055.0374
1073.0282
1074.6606
1079.8579
1110.7250
1124.5845
1126.5158
1136.0992
1143.3268
1168.9911
1180.4687
1202.9824
1211.3200
1236.9210
1238.4182
1239.4143
1256.7255
1296.4878
1315.0865
1320.3815
1336.4293
1345.5532
1349.4857
1366.1870
1375.7888
1381.7170
1426.5460
1434.6053
1437.0088
1442.5039
1455.2160
1463.4579
1489.8771
1498.8434
1502.1358
1503.4883
1505.3683
1541.2416
1556.3418
1580.0190
1598.5191
1600.8041
1618.2215
1625.8689
1637.7975
1640.8709
1655.2739
1670.1482
3036.6934
3093.0627
3124.8234
3183.4933
3184.1625
3185.7891
3199.8966
3201.4321
3205.8465
3206.9740
3209.8980
3210.7004
3213.0482
3215.6108
3219.8428
3231.5371
3234.5635
3240.4687
3248.0224
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7604
4.8627
-5.1145
10.4894
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.1817
-231.7223
-174.7833
8.4334
11.6214
45.9675
Report data
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