Title: | O2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13292 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UBP86 - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
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: | -150.327271826 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.2374 | -9.8267 | -9.8267 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -150.327271826 | Eh |
Zero-point correction | 0.003551 | Eh |
Thermal correction to Energy | 0.005916 | Eh |
Thermal correction to Enthalpy | 0.006860 | Eh |
Thermal correction to Gibbs Free Energy | -0.016452 | Eh |
Sum of electronic and zero-point Energies | -150.323720 | Eh |
Sum of electronic and thermal Energies | -150.321356 | Eh |
Sum of electronic and thermal Enthalpies | -150.320412 | Eh |
Sum of electronic and thermal Free Energies | -150.343724 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.2374 | -9.8267 | -9.8267 | 0.0000 | 0.0000 | 0.0000 |