Title: | /Water/EG_LG_water hse_611Gd_aq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33474 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | HSe |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C*V | NOp | 4 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2402.30145274 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.7985 | 0.7985 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.4074 | -26.4074 | -21.2058 | 0.0000 | 0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2402.30145274 | Eh |
Zero-point correction | 0.005292 | Eh |
Thermal correction to Energy | 0.007652 | Eh |
Thermal correction to Enthalpy | 0.008597 | Eh |
Thermal correction to Gibbs Free Energy | -0.014029 | Eh |
Sum of electronic and zero-point Energies | -2402.296161 | Eh |
Sum of electronic and thermal Energies | -2402.293800 | Eh |
Sum of electronic and thermal Enthalpies | -2402.292856 | Eh |
Sum of electronic and thermal Free Energies | -2402.315481 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.7985 | 0.7985 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.4074 | -26.4074 | -21.2058 | -0.0000 | 0.0000 | -0.0000 |