Title: | /solvent H3O+_n=2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198113 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Ortuño Maqueda, Manuel Angel |
Formula: | H5O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -153.126703366 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0077 | 1.0739 | 0.0068 | 1.0740 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
4.3974 | -9.8250 | -10.2897 | -0.0165 | 2.1068 | 0.0002 |
Energy | Value | Units |
---|---|---|
SCF Done: | -153.126703366 | Eh |
Zero-point correction | 0.058398 | Eh |
Thermal correction to Energy | 0.063238 | Eh |
Thermal correction to Enthalpy | 0.064182 | Eh |
Thermal correction to Gibbs Free Energy | 0.033728 | Eh |
Sum of electronic and zero-point Energies | -153.068305 | Eh |
Sum of electronic and thermal Energies | -153.063465 | Eh |
Sum of electronic and thermal Enthalpies | -153.062521 | Eh |
Sum of electronic and thermal Free Energies | -153.092975 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0077 | 1.0739 | 0.0068 | 1.0740 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
4.3974 | -9.8250 | -10.2897 | -0.0165 | 2.1068 | 0.0002 |