Title: | /solvent H2O_n=2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198114 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Ortuño Maqueda, Manuel Angel |
Formula: | H4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -152.803167100 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1045 | 0.0316 | -0.3526 | 3.1246 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.8449 | -11.9833 | -13.1381 | -0.2792 | 6.7923 | 0.0209 |
Energy | Value | Units |
---|---|---|
SCF Done: | -152.803167100 | Eh |
Zero-point correction | 0.046866 | Eh |
Thermal correction to Energy | 0.052634 | Eh |
Thermal correction to Enthalpy | 0.053578 | Eh |
Thermal correction to Gibbs Free Energy | 0.020703 | Eh |
Sum of electronic and zero-point Energies | -152.756301 | Eh |
Sum of electronic and thermal Energies | -152.750533 | Eh |
Sum of electronic and thermal Enthalpies | -152.749589 | Eh |
Sum of electronic and thermal Free Energies | -152.782464 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1045 | 0.0316 | -0.3526 | 3.1246 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.8449 | -11.9833 | -13.1381 | -0.2792 | 6.7923 | 0.0209 |