Title: | /vacuum/complexes pcl3pdph3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16413 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 3 Cl 3 P 2 Pd 1 |
Calculation type: | Single point Structure |
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: | -2193.13250564 | Eh |
Zero-point correction | 0.032639 | Eh |
Thermal correction to Energy | 0.042817 | Eh |
Thermal correction to Enthalpy | 0.043761 | Eh |
Thermal correction to Gibbs Free Energy | -0.008309 | Eh |
Sum of electronic and zero-point Energies | -2193.099867 | Eh |
Sum of electronic and thermal Energies | -2193.089689 | Eh |
Sum of electronic and thermal Enthalpies | -2193.088745 | Eh |
Sum of electronic and thermal Free Energies | -2193.140815 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.5077 | 0.0121 | 0.0079 | 4.5077 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.1327 | -87.3591 | -87.3694 | -0.0766 | -0.0627 | -0.0060 |