Title: | VOSO4_3H2O |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59236 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sciortino, Giuseppe |
Formula: | H7HeO8 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1075.47251132 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.9816 | -1.6608 | 6.0428 | 11.7859 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.2614 | -58.0672 | -71.8080 | -4.8715 | 12.3395 | 4.5142 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1075.47251132 | Eh |
Zero-point correction | 0.097650 | Eh |
Thermal correction to Energy | 0.111214 | Eh |
Thermal correction to Enthalpy | 0.112158 | Eh |
Thermal correction to Gibbs Free Energy | 0.058398 | Eh |
Sum of electronic and zero-point Energies | -1075.374861 | Eh |
Sum of electronic and thermal Energies | -1075.361297 | Eh |
Sum of electronic and thermal Enthalpies | -1075.360353 | Eh |
Sum of electronic and thermal Free Energies | -1075.414113 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.9816 | -1.6608 | 6.0428 | 11.7859 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.2614 | -58.0672 | -71.8080 | -4.8715 | 12.3395 | 4.5142 |