Title: | /def2SVP/D3BJ_B3LYP A |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321818 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Wang-Yeuk, Kong |
Formula: | C9H9 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.807072846 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2365 | -0.3127 | -0.0000 | 1.2755 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.6269 | -35.6412 | -43.7821 | 1.6631 | -0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.807072846 | Eh |
Zero-point correction | 0.150663 | Eh |
Thermal correction to Energy | 0.157285 | Eh |
Thermal correction to Enthalpy | 0.158229 | Eh |
Thermal correction to Gibbs Free Energy | 0.120437 | Eh |
Sum of electronic and zero-point Energies | -347.656410 | Eh |
Sum of electronic and thermal Energies | -347.649788 | Eh |
Sum of electronic and thermal Enthalpies | -347.648844 | Eh |
Sum of electronic and thermal Free Energies | -347.686636 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2365 | -0.3127 | -0.0000 | 1.2755 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.6269 | -35.6412 | -43.7821 | 1.6631 | -0.0000 | -0.0000 |