Title: | /side_reactions ²R5a |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103245 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Rocha Guimaraes, Ana Beatriz |
Formula: | CH3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | DiChloroEthane |
Eps= 10.125000 | |
Eps(inf)= 2.087447 |
Energy | Value | Units |
---|---|---|
SCF Done: | -39.8087122915 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | -0.0003 | -0.0028 | 0.0029 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.0784 | -7.0789 | -8.7230 | 0.0000 | -0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -39.8087122915 | Eh |
Zero-point correction | 0.029256 | Eh |
Thermal correction to Energy | 0.032352 | Eh |
Thermal correction to Enthalpy | 0.033296 | Eh |
Thermal correction to Gibbs Free Energy | 0.009413 | Eh |
Sum of electronic and zero-point Energies | -39.779457 | Eh |
Sum of electronic and thermal Energies | -39.776360 | Eh |
Sum of electronic and thermal Enthalpies | -39.775416 | Eh |
Sum of electronic and thermal Free Energies | -39.799299 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | -0.0003 | -0.0028 | 0.0029 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.0784 | -7.0789 | -8.7230 | 0.0000 | -0.0000 | 0.0000 |