Title: | H6PtW6O24(3e_3H)-Pt |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194097 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H9O24PtW6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.27899309 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0879 | 1.1631 | -1.6004 | 1.9803 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-434.8756 | -423.1213 | -365.5568 | 7.6475 | -14.4087 | -83.5765 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.27899309 | Eh |
Zero-point correction | 0.183292 | Eh |
Thermal correction to Energy | 0.224140 | Eh |
Thermal correction to Enthalpy | 0.225085 | Eh |
Thermal correction to Gibbs Free Energy | 0.110516 | Eh |
Sum of electronic and zero-point Energies | -2337.095701 | Eh |
Sum of electronic and thermal Energies | -2337.054853 | Eh |
Sum of electronic and thermal Enthalpies | -2337.053909 | Eh |
Sum of electronic and thermal Free Energies | -2337.168477 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0879 | 1.1631 | -1.6004 | 1.9803 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-434.8757 | -423.1214 | -365.5568 | 7.6475 | -14.4087 | -83.5765 |