Title: | PdPH3b3lyp |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33723 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Morán, Lucía |
Formula: | H3PPd |
Calculation type: | Single point Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -471.084751307 | Eh |
Zero-point correction | 0.027100 | Eh |
Thermal correction to Energy | 0.030898 | Eh |
Thermal correction to Enthalpy | 0.031842 | Eh |
Thermal correction to Gibbs Free Energy | 0.000239 | Eh |
Sum of electronic and zero-point Energies | -471.057652 | Eh |
Sum of electronic and thermal Energies | -471.053853 | Eh |
Sum of electronic and thermal Enthalpies | -471.052909 | Eh |
Sum of electronic and thermal Free Energies | -471.084512 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4295 | 0.0005 | 0.0000 | 0.4295 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.6747 | -35.6024 | -35.6028 | 0.0006 | 0.0000 | 0.0000 |