Title: | HO···OH-· |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1807 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | H 2 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 2 |
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: | -151.713748250 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.1624 | -1.8930 | 2.1457 | 5.9024 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.1325 | -14.0807 | -13.6720 | -0.8640 | -0.0045 | 1.6054 |
Energy | Value | Units |
---|---|---|
SCF Done: | -151.713748250 | Eh |
Zero-point correction | 0.020296 | Eh |
Thermal correction to Energy | 0.024665 | Eh |
Thermal correction to Enthalpy | 0.025610 | Eh |
Thermal correction to Gibbs Free Energy | -0.004366 | Eh |
Sum of electronic and zero-point Energies | -151.693452 | Eh |
Sum of electronic and thermal Energies | -151.689083 | Eh |
Sum of electronic and thermal Enthalpies | -151.688139 | Eh |
Sum of electronic and thermal Free Energies | -151.718114 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.9503 | -2.8436 | 1.0145 | 5.7984 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-27.5517 | -15.6754 | -13.9723 | -0.8928 | 1.8016 | -0.2887 |