Title: | /def2SVP/CAM_B3LYP B |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321829 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Wang-Yeuk, Kong |
Formula: | C9H9 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RCAM-B3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C3H | NOp | 6 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.556745394 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.9311 | -42.9311 | -35.2464 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.556745394 | Eh |
Zero-point correction | 0.152179 | Eh |
Thermal correction to Energy | 0.158279 | Eh |
Thermal correction to Enthalpy | 0.159223 | Eh |
Thermal correction to Gibbs Free Energy | 0.123583 | Eh |
Sum of electronic and zero-point Energies | -347.404566 | Eh |
Sum of electronic and thermal Energies | -347.398466 | Eh |
Sum of electronic and thermal Enthalpies | -347.397522 | Eh |
Sum of electronic and thermal Free Energies | -347.433163 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.9311 | -42.9311 | -35.2464 | -0.0000 | -0.0000 | -0.0000 |