GENERAL INFO
Title:
/SupportingStructures/Benchmark/b3lyp_631dp_PCM Imine
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23322
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H15N
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 (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-483.013286187
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4638
0.5532
0.7307
1.7270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.5946
-59.2161
-72.9804
-8.0400
-11.6416
7.7019
JOB
|
Energies
Energy
Value
Units
SCF Done:
-483.013286187
Eh
Zero-point correction
0.235258
Eh
Thermal correction to Energy
0.247290
Eh
Thermal correction to Enthalpy
0.248234
Eh
Thermal correction to Gibbs Free Energy
0.195444
Eh
Sum of electronic and zero-point Energies
-482.778028
Eh
Sum of electronic and thermal Energies
-482.765996
Eh
Sum of electronic and thermal Enthalpies
-482.765052
Eh
Sum of electronic and thermal Free Energies
-482.817842
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9307
49.2406
64.7932
96.4607
128.1207
161.9752
209.9159
256.6260
282.7872
293.7430
395.1061
414.6975
440.6044
491.0924
531.9084
629.1217
659.3539
700.4835
752.5993
767.8277
818.4913
860.3374
867.2700
908.8319
935.4792
960.6964
993.2563
996.0148
1010.5367
1010.8730
1023.2141
1044.4666
1051.1759
1065.0867
1107.9716
1133.2028
1175.9100
1188.6722
1201.4436
1242.4115
1251.3350
1290.0316
1316.7410
1328.2958
1336.3518
1360.6420
1374.7978
1401.0537
1413.6878
1422.5249
1482.7478
1483.8230
1489.2062
1495.7595
1499.9002
1508.6994
1528.5642
1622.5962
1646.4538
1717.0600
2960.5576
2997.2571
3015.8741
3023.1565
3027.1933
3037.1465
3044.5740
3072.1777
3094.1941
3099.0386
3176.3360
3184.6140
3194.7714
3205.7960
3212.7622
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4638
0.5532
0.7307
1.7270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.5947
-59.2161
-72.9804
-8.0400
-11.6416
7.7019
Report data
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