Title: | 000105142 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86865 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | H 2 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.3281333009 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8106 | 1.3405 | -0.9471 | 2.4438 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-6.3630 | -5.0699 | -5.8142 | 0.1392 | -0.9500 | 1.2471 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.3281323497 | Eh |
Zero-point correction | 0.020207 | Eh |
Thermal correction to Energy | 0.023044 | Eh |
Thermal correction to Enthalpy | 0.023988 | Eh |
Thermal correction to Gibbs Free Energy | 0.001858 | Eh |
Sum of electronic and zero-point Energies | -76.307925 | Eh |
Sum of electronic and thermal Energies | -76.305089 | Eh |
Sum of electronic and thermal Enthalpies | -76.304144 | Eh |
Sum of electronic and thermal Free Energies | -76.326275 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -2.4438 | 0.0000 | 2.4438 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-4.0396 | -6.3986 | -7.4445 | 0.0000 | 0.0000 | 0.0000 |