GENERAL INFO
Title:
/SupportingStructures/Benchmark/b3lyp_631dp Hemiaminal
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23333
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H17NO
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
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.471817386
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7636
0.2716
0.7014
1.0719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1096
-79.2836
-79.6672
-2.0983
0.4357
4.9419
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.471817386
Eh
Zero-point correction
0.263327
Eh
Thermal correction to Energy
0.276935
Eh
Thermal correction to Enthalpy
0.277879
Eh
Thermal correction to Gibbs Free Energy
0.221964
Eh
Sum of electronic and zero-point Energies
-559.208491
Eh
Sum of electronic and thermal Energies
-559.194882
Eh
Sum of electronic and thermal Enthalpies
-559.193938
Eh
Sum of electronic and thermal Free Energies
-559.249853
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.6006
37.3235
69.7082
86.8547
107.4026
140.3913
187.2575
220.9888
249.7840
260.8435
290.7115
300.9464
356.0997
414.3664
416.9480
451.8670
545.3203
550.4046
629.9538
652.4575
699.0142
714.7861
750.8022
779.9057
802.9648
856.5078
864.3459
911.2631
928.5129
941.5561
948.9763
992.1688
1008.3351
1010.3208
1011.6436
1035.1278
1047.5622
1060.6101
1103.6572
1124.0188
1139.5698
1165.9337
1181.7804
1199.2150
1213.3214
1236.3135
1284.9122
1289.5322
1319.8419
1324.9823
1338.3422
1356.7801
1374.7099
1383.4694
1395.0711
1410.7749
1412.6626
1476.3640
1480.0878
1483.8358
1484.7828
1491.8678
1502.7536
1515.5886
1526.8598
1629.3339
1648.6472
3010.5381
3013.8135
3018.0449
3024.8145
3029.8471
3043.1102
3063.9704
3089.5772
3092.9074
3097.9072
3174.8654
3182.1898
3190.4202
3198.7782
3206.4591
3528.2788
3757.9659
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7636
0.2716
0.7014
1.0719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1096
-79.2836
-79.6672
-2.0983
0.4357
4.9419
Report data
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