Title: | Ac-OH |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322329 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Oliveira, Daniel |
Formula: | C2H4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | 2-Methyl-1-Propanol |
Eps= 16.777000 | |
Eps(inf)= 1.947420 |
Energy | Value | Units |
---|---|---|
SCF Done: | -228.900221487 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6743 | -2.1751 | 0.0005 | 2.2772 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.9352 | -28.3034 | -22.4173 | -2.6285 | -0.0004 | 0.0010 |
Energy | Value | Units |
---|---|---|
SCF Done: | -228.900221487 | Eh |
Zero-point correction | 0.061658 | Eh |
Thermal correction to Energy | 0.066203 | Eh |
Thermal correction to Enthalpy | 0.067147 | Eh |
Thermal correction to Gibbs Free Energy | 0.034463 | Eh |
Sum of electronic and zero-point Energies | -228.838563 | Eh |
Sum of electronic and thermal Energies | -228.834018 | Eh |
Sum of electronic and thermal Enthalpies | -228.833074 | Eh |
Sum of electronic and thermal Free Energies | -228.865759 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6743 | -2.1751 | 0.0005 | 2.2772 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.9352 | -28.3034 | -22.4173 | -2.6285 | -0.0004 | 0.0010 |