Title: | PCo4_TS_freq |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/434 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Poblet, Josep M. |
Formula: | H 4 Co 4 O 71 P 2 W 18 |
Calculation type: | Geometry optimization Structure |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -10 11 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -7162.52404161 | Eh |
Zero-point correction | 0.303246 | Eh |
Thermal correction to Energy | 0.413864 | Eh |
Thermal correction to Enthalpy | 0.414808 | Eh |
Thermal correction to Gibbs Free Energy | 0.166867 | Eh |
Sum of electronic and zero-point Energies | -7162.220796 | Eh |
Sum of electronic and thermal Energies | -7162.110178 | Eh |
Sum of electronic and thermal Enthalpies | -7162.109233 | Eh |
Sum of electronic and thermal Free Energies | -7162.357174 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.4188 | -1.8917 | -0.5639 | 9.6234 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2078.0868 | -1417.6162 | -1460.9233 | 12.8565 | 1.0803 | 4.6586 |