Title: | /sm HOAc |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/236881 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Fernandez, Gilberto |
Formula: | C2H4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RMN15 |
Temperature | 353.000 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -228.644532976 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5370 | -1.5551 | 0.0002 | 1.6452 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-18.8354 | -27.8836 | -22.7150 | -2.1805 | -0.0003 | 0.0004 |
Energy | Value | Units |
---|---|---|
SCF Done: | -228.644532976 | Eh |
Zero-point correction | 0.062201 | Eh |
Thermal correction to Energy | 0.068094 | Eh |
Thermal correction to Enthalpy | 0.069212 | Eh |
Thermal correction to Gibbs Free Energy | 0.029034 | Eh |
Sum of electronic and zero-point Energies | -228.582332 | Eh |
Sum of electronic and thermal Energies | -228.576439 | Eh |
Sum of electronic and thermal Enthalpies | -228.575321 | Eh |
Sum of electronic and thermal Free Energies | -228.615499 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5370 | -1.5551 | 0.0002 | 1.6452 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-18.8354 | -27.8836 | -22.7150 | -2.1805 | -0.0003 | 0.0004 |