Title: | gas_set_Me |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21434 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | CH3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -39.8465011750 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.3053 | -7.3053 | -9.3433 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -39.8465011750 | Eh |
Zero-point correction | 0.029808 | Eh |
Thermal correction to Energy | 0.032856 | Eh |
Thermal correction to Enthalpy | 0.033800 | Eh |
Thermal correction to Gibbs Free Energy | 0.010016 | Eh |
Sum of electronic and zero-point Energies | -39.816694 | Eh |
Sum of electronic and thermal Energies | -39.813645 | Eh |
Sum of electronic and thermal Enthalpies | -39.812701 | Eh |
Sum of electronic and thermal Free Energies | -39.836485 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.3053 | -7.3053 | -9.3433 | 0.0000 | 0.0000 | 0.0000 |