Title: | tfmvsCOO_m |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33582 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Jover Modrego, Jesús |
Formula: | C4H4CsF3O2S |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | 1,4-Dioxane |
Eps= 2.209900 | |
Eps(inf)= 2.023222 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1023.54203523 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7270 | 1.7033 | 13.6168 | 14.2200 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.6255 | -87.2588 | -3.5164 | 2.7910 | 27.9395 | 17.8921 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1023.54203523 | Eh |
Zero-point correction | 0.083927 | Eh |
Thermal correction to Energy | 0.096454 | Eh |
Thermal correction to Enthalpy | 0.097399 | Eh |
Thermal correction to Gibbs Free Energy | 0.040758 | Eh |
Sum of electronic and zero-point Energies | -1023.458108 | Eh |
Sum of electronic and thermal Energies | -1023.445581 | Eh |
Sum of electronic and thermal Enthalpies | -1023.444637 | Eh |
Sum of electronic and thermal Free Energies | -1023.501277 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7270 | 1.7033 | 13.6168 | 14.2200 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.6255 | -87.2588 | -3.5164 | 2.7910 | 27.9396 | 17.8921 |