Title: | OH-1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19224 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | HO |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
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: | -75.9476898532 | Eh |
X | Y | Z | Total |
---|---|---|---|
20.2343 | -9.1158 | 0.0000 | 22.1929 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.6952 | -23.6722 | -9.8965 | 37.1546 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.9476898532 | Eh |
Zero-point correction | 0.008505 | Eh |
Thermal correction to Energy | 0.010865 | Eh |
Thermal correction to Enthalpy | 0.011809 | Eh |
Thermal correction to Gibbs Free Energy | -0.007760 | Eh |
Sum of electronic and zero-point Energies | -75.939185 | Eh |
Sum of electronic and thermal Energies | -75.936825 | Eh |
Sum of electronic and thermal Enthalpies | -75.935880 | Eh |
Sum of electronic and thermal Free Energies | -75.955450 | Eh |
X | Y | Z | Total |
---|---|---|---|
20.2343 | -9.1158 | 0.0000 | 22.1929 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.6952 | -23.6722 | -9.8965 | 37.1546 | 0.0000 | 0.0000 |