Title: | /common/phenyl_radical phenyl_radical |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305689 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nelson, David |
Formula: | C6H5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UMN15L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -231.147647037 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3820 | 0.6614 | -0.0003 | 0.7638 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.4266 | -29.2325 | -39.8205 | 1.9713 | 0.0022 | -0.0058 |
Energy | Value | Units |
---|---|---|
SCF Done: | -231.147647037 | Eh |
Zero-point correction | 0.087694 | Eh |
Thermal correction to Energy | 0.092072 | Eh |
Thermal correction to Enthalpy | 0.093016 | Eh |
Thermal correction to Gibbs Free Energy | 0.059624 | Eh |
Sum of electronic and zero-point Energies | -231.059953 | Eh |
Sum of electronic and thermal Energies | -231.055575 | Eh |
Sum of electronic and thermal Enthalpies | -231.054631 | Eh |
Sum of electronic and thermal Free Energies | -231.088023 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3820 | 0.6614 | -0.0003 | 0.7638 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.4266 | -29.2325 | -39.8205 | 1.9713 | 0.0022 | -0.0058 |