Title: | /Co3W-WK B_Co3W(HH)-OH2 |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1273 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Besora, Maria |
Formula: | H6Co5O70W19 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -10 16 |
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: | -7288.80277619 | Eh |
X | Y | Z | Total |
---|---|---|---|
17.4099 | -2.9889 | -5.1629 | 18.4036 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2168.8722 | -1433.9088 | -1468.9834 | 35.2353 | 4.4717 | -2.0109 |
Energy | Value | Units |
---|---|---|
SCF Done: | -7288.80277618 | Eh |
Zero-point correction | 0.317234 | Eh |
Thermal correction to Energy | 0.430765 | Eh |
Thermal correction to Enthalpy | 0.431709 | Eh |
Thermal correction to Gibbs Free Energy | 0.177608 | Eh |
Sum of electronic and zero-point Energies | -7288.485542 | Eh |
Sum of electronic and thermal Energies | -7288.372012 | Eh |
Sum of electronic and thermal Enthalpies | -7288.371067 | Eh |
Sum of electronic and thermal Free Energies | -7288.625168 | Eh |
X | Y | Z | Total |
---|---|---|---|
17.4099 | -2.9889 | -5.1629 | 18.4036 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2168.8722 | -1433.9088 | -1468.9834 | 35.2353 | 4.4717 | -2.0109 |