Title: | V-oxo_2e_sym_singlet |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/529 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Solé-Daura, Albert |
Formula: | |
Calculation type: | Single point Structure |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -5 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4815.66573557 | Eh |
Zero-point correction | 0.509579 | Eh |
Thermal correction to Energy | 0.584991 | Eh |
Thermal correction to Enthalpy | 0.585935 | Eh |
Thermal correction to Gibbs Free Energy | 0.409094 | Eh |
Sum of electronic and zero-point Energies | -4815.156157 | Eh |
Sum of electronic and thermal Energies | -4815.080744 | Eh |
Sum of electronic and thermal Enthalpies | -4815.079800 | Eh |
Sum of electronic and thermal Free Energies | -4815.256641 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1010 | 6.8774 | -2.1967 | 7.8575 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-788.5382 | -799.1838 | -808.9032 | 15.7284 | -0.6034 | 1.7925 |