GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts I_W_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23184
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:
-559.355714112
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9558
4.1156
-0.8945
4.3187
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.3831
-82.4541
-80.7597
-9.6113
2.7948
3.4344
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.355714112
Eh
Zero-point correction
0.261651
Eh
Thermal correction to Energy
0.276678
Eh
Thermal correction to Enthalpy
0.277622
Eh
Thermal correction to Gibbs Free Energy
0.218207
Eh
Sum of electronic and zero-point Energies
-559.094063
Eh
Sum of electronic and thermal Energies
-559.079036
Eh
Sum of electronic and thermal Enthalpies
-559.078092
Eh
Sum of electronic and thermal Free Energies
-559.137508
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.2129
46.7411
53.9696
70.5697
96.9289
103.8412
130.5449
160.2118
164.3991
206.0857
222.7287
244.3050
285.1839
298.7555
391.4291
414.4308
423.0014
439.6056
502.0118
538.1175
628.7649
657.7660
724.8380
744.0376
779.0354
793.3168
811.7624
876.0343
893.3307
916.3507
953.2484
974.7903
1020.7281
1021.5419
1034.7246
1044.8634
1056.8753
1062.1518
1073.5965
1086.6621
1122.9354
1145.5480
1175.4876
1182.2691
1201.3283
1248.8187
1259.1212
1286.9511
1309.8520
1325.9740
1333.2443
1357.5747
1366.3978
1400.9829
1405.9848
1424.2772
1472.3041
1480.8045
1483.6415
1495.1257
1498.4643
1506.5333
1544.0852
1639.6571
1660.0219
1679.8763
1764.5182
3026.1868
3043.2616
3046.3485
3052.3769
3067.8549
3074.0740
3082.8150
3102.2693
3116.5460
3122.3086
3180.6308
3187.5783
3197.1009
3204.4475
3210.7531
3489.1468
3890.5694
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9558
4.1156
-0.8945
4.3188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.3831
-82.4541
-80.7597
-9.6113
2.7948
3.4344
Report data
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