Title: | /B3LYP_BS1_optimized_structures b3l_pha |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194299 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | G. Algarra, Andrés |
Formula: | C8H6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -308.396601274 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | 0.6282 | 0.0000 | 0.6282 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.6605 | -37.7109 | -49.3011 | 0.0016 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -308.396601274 | Eh |
Zero-point correction | 0.109503 | Eh |
Thermal correction to Energy | 0.115954 | Eh |
Thermal correction to Enthalpy | 0.116899 | Eh |
Thermal correction to Gibbs Free Energy | 0.079088 | Eh |
Sum of electronic and zero-point Energies | -308.287098 | Eh |
Sum of electronic and thermal Energies | -308.280647 | Eh |
Sum of electronic and thermal Enthalpies | -308.279703 | Eh |
Sum of electronic and thermal Free Energies | -308.317514 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | 0.6282 | 0.0000 | 0.6282 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.6605 | -37.7109 | -49.3011 | 0.0016 | 0.0000 | 0.0000 |