Title: | 000062472 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/44293 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 2 H 6 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -229.892951911 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8125 | -0.0655 | -0.6924 | 1.0695 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-20.2602 | -25.2629 | -24.3418 | -2.8891 | 2.4996 | -0.5297 |
Energy | Value | Units |
---|---|---|
SCF Done: | -229.892950714 | Eh |
Zero-point correction | 0.080365 | Eh |
Thermal correction to Energy | 0.086339 | Eh |
Thermal correction to Enthalpy | 0.087283 | Eh |
Thermal correction to Gibbs Free Energy | 0.051428 | Eh |
Sum of electronic and zero-point Energies | -229.812586 | Eh |
Sum of electronic and thermal Energies | -229.806611 | Eh |
Sum of electronic and thermal Enthalpies | -229.805667 | Eh |
Sum of electronic and thermal Free Energies | -229.841523 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7531 | 0.0082 | 0.7594 | 1.0695 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-20.1895 | -24.9228 | -24.9802 | 3.3048 | -1.8753 | -0.4710 |