Title: | /vacuum/ligands omeb3lyp |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17677 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 H 3 O 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C3V | NOp | 6 |
Energy | Value | Units |
---|---|---|
SCF Done: | -115.110614294 | Eh |
Zero-point correction | 0.035061 | Eh |
Thermal correction to Energy | 0.037967 | Eh |
Thermal correction to Enthalpy | 0.038911 | Eh |
Thermal correction to Gibbs Free Energy | 0.013845 | Eh |
Sum of electronic and zero-point Energies | -115.075553 | Eh |
Sum of electronic and thermal Energies | -115.072647 | Eh |
Sum of electronic and thermal Enthalpies | -115.071703 | Eh |
Sum of electronic and thermal Free Energies | -115.096769 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -2.5367 | 2.5367 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.6648 | -17.6648 | -22.0858 | 0.0000 | 0.0000 | 0.0000 |