Title: | /SupportingStructures/Benchmark/wb97xd Water |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23254 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Pérez-Soto, Raúl |
Formula: | H2O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4180817126 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4202 | 2.0117 | 0.0000 | 2.4625 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2.4492 | -4.7562 | -7.8546 | 1.0575 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4180817126 | Eh |
Zero-point correction | 0.021425 | Eh |
Thermal correction to Energy | 0.024261 | Eh |
Thermal correction to Enthalpy | 0.025205 | Eh |
Thermal correction to Gibbs Free Energy | 0.003123 | Eh |
Sum of electronic and zero-point Energies | -76.396657 | Eh |
Sum of electronic and thermal Energies | -76.393821 | Eh |
Sum of electronic and thermal Enthalpies | -76.392877 | Eh |
Sum of electronic and thermal Free Energies | -76.414958 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4202 | 2.0117 | 0.0000 | 2.4625 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2.4492 | -4.7562 | -7.8546 | 1.0575 | 0.0000 | 0.0000 |