Title: | AcOH |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/278954 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C2H4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBE1PBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -228.662127995 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5825 | -2.2251 | -0.0010 | 2.3001 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.9068 | -28.5911 | -22.6284 | 2.6708 | -0.0003 | 0.0006 |
Energy | Value | Units |
---|---|---|
SCF Done: | -228.662127995 | Eh |
Zero-point correction | 0.061528 | Eh |
Thermal correction to Energy | 0.066079 | Eh |
Thermal correction to Enthalpy | 0.067023 | Eh |
Thermal correction to Gibbs Free Energy | 0.034278 | Eh |
Sum of electronic and zero-point Energies | -228.600600 | Eh |
Sum of electronic and thermal Energies | -228.596049 | Eh |
Sum of electronic and thermal Enthalpies | -228.595105 | Eh |
Sum of electronic and thermal Free Energies | -228.627850 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5825 | -2.2251 | -0.0010 | 2.3001 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.9068 | -28.5911 | -22.6284 | 2.6708 | -0.0003 | 0.0006 |