Title: | /G09/G09_P303/Py Py |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10168 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Petrus, Enric |
Formula: | C5H5N |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 303.50000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Pyridine |
Eps= 12.978000 | |
Eps(inf)= 2.278590 |
Energy | Value | Units |
---|---|---|
SCF Done: | -248.306049404 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 3.3238 | 3.3238 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.5161 | -28.2122 | -37.2020 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -248.306049404 | Eh |
Zero-point correction | 0.088959 | Eh |
Thermal correction to Energy | 0.093239 | Eh |
Thermal correction to Enthalpy | 0.094183 | Eh |
Thermal correction to Gibbs Free Energy | 0.066945 | Eh |
Sum of electronic and zero-point Energies | ||
Sum of electronic and thermal Energies | ||
Sum of electronic and thermal Enthalpies | ||
Sum of electronic and thermal Free Energies |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 3.3238 | 3.3238 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.5161 | -28.2122 | -37.2020 | 0.0000 | 0.0000 | 0.0000 |