Title: | SM2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88085 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | García-Padilla, Eduardo |
Formula: | C4H5NO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -360.607685537 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.3183 | 0.7396 | -0.0003 | 9.3476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.6643 | -35.6070 | -40.2155 | 0.7394 | -0.0002 | -0.0013 |
Energy | Value | Units |
---|---|---|
SCF Done: | -360.607685537 | Eh |
Zero-point correction | 0.090682 | Eh |
Thermal correction to Energy | 0.096939 | Eh |
Thermal correction to Enthalpy | 0.097883 | Eh |
Thermal correction to Gibbs Free Energy | 0.060736 | Eh |
Sum of electronic and zero-point Energies | -360.517003 | Eh |
Sum of electronic and thermal Energies | -360.510747 | Eh |
Sum of electronic and thermal Enthalpies | -360.509803 | Eh |
Sum of electronic and thermal Free Energies | -360.546949 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.3183 | 0.7396 | -0.0003 | 9.3476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.6643 | -35.6070 | -40.2155 | 0.7394 | -0.0002 | -0.0013 |