Title: | RuIII |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216340 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Tanwar, Mayank |
Formula: | H64N6O23Ru |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06L |
Temperature | 298.150 298.150 K |
Pressure | 1.00000 1.00000 atm |
Charge / Multiplicity: | 3 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2192.76986036 | Eh |
Zero-point correction | 0.816175 | Eh |
Thermal correction to Energy | 0.893226 | Eh |
Thermal correction to Enthalpy | 0.894170 | Eh |
Thermal correction to Gibbs Free Energy | 0.704468 | Eh |
Sum of electronic and zero-point Energies | -2191.953686 | Eh |
Sum of electronic and thermal Energies | -2191.876634 | Eh |
Sum of electronic and thermal Enthalpies | -2191.875690 | Eh |
Sum of electronic and thermal Free Energies | -2192.065392 | Eh |
X | Y | Z | Total |
---|---|---|---|
186.7627 | 225.5556 | 227.2462 | 370.6703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
2346.8593 | 3404.3445 | 3461.6057 | 2955.6779 | 2945.9022 | 3541.6442 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2192.76986036 | Eh |
Zero-point correction | 0.816175 | Eh |
Thermal correction to Energy | 0.893226 | Eh |
Thermal correction to Enthalpy | 0.894170 | Eh |
Thermal correction to Gibbs Free Energy | 0.704468 | Eh |
Sum of electronic and zero-point Energies | -2191.953686 | Eh |
Sum of electronic and thermal Energies | -2191.876634 | Eh |
Sum of electronic and thermal Enthalpies | -2191.875690 | Eh |
Sum of electronic and thermal Free Energies | -2192.065392 | Eh |
X | Y | Z | Total |
---|---|---|---|
186.7627 | 225.5556 | 227.2462 | 370.6703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
2346.8593 | 3404.3445 | 3461.6057 | 2955.6779 | 2945.9022 | 3541.6442 |