Title: | //ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2O b3lyp-H2O |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195507 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | H2O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C2V | NOp | 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4471598947 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -2.6691 | 2.6691 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.9711 | -4.2200 | -6.4856 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4471598947 | Eh |
Zero-point correction | 0.021055 | Eh |
Thermal correction to Energy | 0.023892 | Eh |
Thermal correction to Enthalpy | 0.024836 | Eh |
Thermal correction to Gibbs Free Energy | 0.003394 | Eh |
Sum of electronic and zero-point Energies | -76.426104 | Eh |
Sum of electronic and thermal Energies | -76.423268 | Eh |
Sum of electronic and thermal Enthalpies | -76.422324 | Eh |
Sum of electronic and thermal Free Energies | -76.443766 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | 0.0000 | -2.6691 | 2.6691 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.9711 | -4.2200 | -6.4856 | 0.0000 | 0.0000 | -0.0000 |