GENERAL INFO
Title:
/SupportingStructures/Benchmark/pbepbe Hemiaminal
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23293
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H17NO
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE - 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:
-558.729797437
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6563
0.3206
0.5911
0.9396
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.3623
-79.3117
-79.7170
-2.0825
0.6329
5.1490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-558.729797438
Eh
Zero-point correction
0.256019
Eh
Thermal correction to Energy
0.269996
Eh
Thermal correction to Enthalpy
0.270940
Eh
Thermal correction to Gibbs Free Energy
0.214452
Eh
Sum of electronic and zero-point Energies
-558.473779
Eh
Sum of electronic and thermal Energies
-558.459802
Eh
Sum of electronic and thermal Enthalpies
-558.458858
Eh
Sum of electronic and thermal Free Energies
-558.515346
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.6649
40.1893
66.3884
84.7558
103.5619
136.4832
176.7225
209.9053
241.9661
252.6198
286.5557
297.6523
341.9118
397.5972
400.2515
436.1827
524.4018
530.2321
608.7956
628.7023
665.2325
690.2613
722.0752
752.1733
771.2060
828.9464
832.2964
883.0463
889.5055
902.4306
910.6393
948.9215
967.2985
982.2503
989.0156
1008.9337
1021.6137
1044.6463
1071.3421
1094.8125
1113.5631
1126.1422
1140.8685
1156.8457
1178.3528
1194.2443
1234.5762
1245.3913
1276.0460
1281.1223
1294.2403
1319.0165
1323.0261
1336.5131
1352.0027
1359.0081
1367.1649
1418.9944
1423.8345
1433.6928
1435.9927
1437.8019
1448.8008
1459.2896
1477.2792
1585.6030
1602.7930
2946.9351
2949.1647
2950.8407
2955.1831
2966.1697
2987.2746
3001.4857
3030.2980
3040.0272
3043.6843
3107.5668
3115.4285
3122.2233
3129.6846
3139.4408
3447.9563
3644.5073
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6563
0.3206
0.5911
0.9396
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.3623
-79.3117
-79.7170
-2.0825
0.6329
5.1490
Report data
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