Title: | CoCpOAc_T |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248746 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C12H18CoO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UPBE1PBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 3 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1999.73115515 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.8303 | 0.1251 | -0.6896 | 3.8939 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.9623 | -84.8871 | -83.5219 | 0.7016 | 5.2590 | -0.6026 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1999.73115515 | Eh |
Zero-point correction | 0.271636 | Eh |
Thermal correction to Energy | 0.291026 | Eh |
Thermal correction to Enthalpy | 0.291970 | Eh |
Thermal correction to Gibbs Free Energy | 0.223205 | Eh |
Sum of electronic and zero-point Energies | -1999.459520 | Eh |
Sum of electronic and thermal Energies | -1999.440129 | Eh |
Sum of electronic and thermal Enthalpies | -1999.439185 | Eh |
Sum of electronic and thermal Free Energies | -1999.507950 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.8303 | 0.1251 | -0.6896 | 3.8939 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.9623 | -84.8871 | -83.5219 | 0.7016 | 5.2590 | -0.6026 |