Title: | /vacuum/complexes h2opdhph32 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17441 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 9 O 1 P 2 Pd 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -891.074255523 | Eh |
Zero-point correction | 0.088071 | Eh |
Thermal correction to Energy | 0.098763 | Eh |
Thermal correction to Enthalpy | 0.099707 | Eh |
Thermal correction to Gibbs Free Energy | 0.050782 | Eh |
Sum of electronic and zero-point Energies | -890.986185 | Eh |
Sum of electronic and thermal Energies | -890.975493 | Eh |
Sum of electronic and thermal Enthalpies | -890.974548 | Eh |
Sum of electronic and thermal Free Energies | -891.023473 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6807 | 2.5623 | 0.0003 | 2.6512 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-27.1393 | -38.0690 | -50.4271 | 2.2587 | -0.0006 | 0.0007 |