GENERAL INFO
Title:
/SupportingStructures/Benchmark/m062x Hemiaminal
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23263
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H17NO
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X - 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:
-559.180059683
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6086
0.0435
1.0440
1.2092
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.4176
-78.7129
-78.3503
-1.9911
-1.7381
1.6064
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.180059683
Eh
Zero-point correction
0.265567
Eh
Thermal correction to Energy
0.279108
Eh
Thermal correction to Enthalpy
0.280052
Eh
Thermal correction to Gibbs Free Energy
0.223975
Eh
Sum of electronic and zero-point Energies
-558.914493
Eh
Sum of electronic and thermal Energies
-558.900952
Eh
Sum of electronic and thermal Enthalpies
-558.900008
Eh
Sum of electronic and thermal Free Energies
-558.956084
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7710
41.8742
62.3767
68.9139
111.1629
144.2234
183.4528
230.2319
244.0357
259.1274
288.5324
325.4133
381.1002
415.9748
418.4878
444.3680
540.4737
569.5961
626.6505
653.6648
719.1599
734.9292
736.2987
780.0837
794.9540
866.5975
884.7262
917.6925
935.0731
956.9871
1014.2188
1016.7227
1027.4773
1030.4636
1037.9397
1060.1209
1068.0748
1082.3911
1110.9807
1135.8986
1160.6712
1165.8025
1168.4136
1187.8384
1225.6044
1236.2215
1277.2859
1291.6692
1315.2873
1328.4288
1335.6034
1356.0061
1369.1798
1383.7980
1395.2650
1407.8712
1414.9292
1473.1455
1480.1459
1483.9329
1493.0334
1494.2730
1502.0500
1506.1398
1541.1586
1670.1625
1690.1864
3041.8012
3046.3481
3050.5139
3051.4090
3061.4919
3082.6915
3098.3882
3120.4877
3125.4381
3130.6789
3198.7668
3207.2796
3216.1014
3220.1807
3230.0378
3554.1497
3831.2413
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6086
0.0435
1.0440
1.2092
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.4176
-78.7129
-78.3503
-1.9911
-1.7381
1.6064
Report data
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