Title: | /G09/G09_P1/Water Water |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10179 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Petrus, Enric |
Formula: | H2O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Pyridine |
Eps= 12.978000 | |
Eps(inf)= 2.278590 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4308447956 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1210 | -2.4529 | 0.0000 | 2.4559 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-4.5689 | -10.5805 | -8.0093 | 2.8286 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4308447956 | Eh |
Zero-point correction | 0.020822 | Eh |
Thermal correction to Energy | 0.023657 | Eh |
Thermal correction to Enthalpy | 0.024601 | Eh |
Thermal correction to Gibbs Free Energy | 0.002494 | Eh |
Sum of electronic and zero-point Energies | -76.410023 | Eh |
Sum of electronic and thermal Energies | -76.407188 | Eh |
Sum of electronic and thermal Enthalpies | -76.406244 | Eh |
Sum of electronic and thermal Free Energies | -76.428350 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1210 | -2.4529 | 0.0000 | 2.4559 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-4.5689 | -10.5805 | -8.0093 | 2.8286 | 0.0000 | 0.0000 |