GENERAL INFO
Title:
/pNO2Ph_Bpin/pNO2_PhI Cu_Phen_pNO2Ph_pNO2PhI
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42895
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C24H16CuIN4O4
Calculation type:
Geometry optimization Minimum
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:
-1652.80834380
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.7398
20.6813
-11.0461
24.6909
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.0372
-101.8967
-303.5696
8.3708
58.6508
92.6726
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1652.80834380
Eh
Zero-point correction
0.359375
Eh
Thermal correction to Energy
0.388956
Eh
Thermal correction to Enthalpy
0.389900
Eh
Thermal correction to Gibbs Free Energy
0.292918
Eh
Sum of electronic and zero-point Energies
-1652.448969
Eh
Sum of electronic and thermal Energies
-1652.419388
Eh
Sum of electronic and thermal Enthalpies
-1652.418444
Eh
Sum of electronic and thermal Free Energies
-1652.515426
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3325
20.1714
20.5607
28.6912
31.5542
35.8690
57.3901
64.3910
69.7816
74.3199
82.8716
91.2846
99.3422
103.3083
119.3074
129.5155
132.0046
141.5881
158.4023
192.2584
212.9997
241.3445
242.9311
254.9545
259.5256
263.1188
283.9257
291.1489
307.0461
404.3748
415.6560
416.8807
427.3754
448.7950
464.6356
466.1378
466.9357
469.2359
485.2434
512.9474
521.6918
534.4760
538.8525
560.6245
566.7164
618.2752
632.5350
637.1838
648.0927
685.8670
706.2911
712.5205
713.0821
735.2209
741.1152
744.4701
749.5893
750.8950
785.5329
818.9812
832.4727
846.9505
851.4259
856.2189
859.8985
860.7086
865.0218
865.1954
877.4965
914.3194
971.8506
976.4178
979.4373
981.6141
988.5708
990.2702
1005.4050
1006.1766
1011.8114
1017.1245
1029.9268
1054.4411
1067.8569
1075.3379
1079.2696
1113.2196
1127.6043
1129.1180
1137.5206
1139.0035
1148.3179
1169.7043
1180.5384
1218.8027
1223.0300
1239.3986
1242.0858
1257.3038
1297.8762
1309.7227
1330.8699
1347.4659
1353.9812
1357.3373
1364.5082
1365.3944
1384.3682
1385.3893
1424.7665
1435.1168
1447.9548
1455.6146
1465.0515
1491.6082
1511.7028
1514.6489
1540.6481
1558.1341
1563.2027
1589.8474
1606.8378
1620.7270
1621.6141
1629.3336
1640.6933
1650.2577
1655.3403
1670.6130
3165.8902
3192.0766
3195.7651
3203.0358
3210.8273
3213.6934
3219.4274
3230.5201
3231.2735
3233.3834
3233.6350
3238.5915
3240.0391
3243.9178
3256.1052
3257.4308
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.7398
20.6813
-11.0461
24.6909
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.0372
-101.8968
-303.5696
8.3707
58.6508
92.6725
Report data
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