Title: | ch3pcl3-hcoo-ts_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66995 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H4Cl3O3P |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2026.33720986 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.3821 | 2.3158 | -2.9315 | 11.9795 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.6072 | -89.5039 | -81.5455 | 12.9346 | -14.3881 | 6.9365 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2026.33720986 | Eh |
Zero-point correction | 0.067332 | Eh |
Thermal correction to Energy | 0.079795 | Eh |
Thermal correction to Enthalpy | 0.080740 | Eh |
Thermal correction to Gibbs Free Energy | 0.024578 | Eh |
Sum of electronic and zero-point Energies | -2026.269878 | Eh |
Sum of electronic and thermal Energies | -2026.257415 | Eh |
Sum of electronic and thermal Enthalpies | -2026.256470 | Eh |
Sum of electronic and thermal Free Energies | -2026.312631 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.3821 | 2.3158 | -2.9315 | 11.9795 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.6072 | -89.5039 | -81.5455 | 12.9346 | -14.3881 | 6.9365 |