Title: | P1c |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88109 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | García-Padilla, Eduardo |
Formula: | C6H9N |
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: | -288.736668147 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6228 | -0.7117 | 3.0714 | 3.2137 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.3124 | -39.9898 | -37.0830 | -0.3863 | -0.4775 | 0.5631 |
Energy | Value | Units |
---|---|---|
SCF Done: | -288.736668147 | Eh |
Zero-point correction | 0.138089 | Eh |
Thermal correction to Energy | 0.144877 | Eh |
Thermal correction to Enthalpy | 0.145821 | Eh |
Thermal correction to Gibbs Free Energy | 0.107686 | Eh |
Sum of electronic and zero-point Energies | -288.598579 | Eh |
Sum of electronic and thermal Energies | -288.591791 | Eh |
Sum of electronic and thermal Enthalpies | -288.590847 | Eh |
Sum of electronic and thermal Free Energies | -288.628982 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6228 | -0.7117 | 3.0713 | 3.2136 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.3124 | -39.9898 | -37.0830 | -0.3863 | -0.4775 | 0.5631 |