Title: | /Water/TS_water ch3c6h5-f-ts_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32388 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C7H8F |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -371.531549901 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.8626 | -0.5655 | -0.2247 | 7.8861 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.0062 | -49.7833 | -55.6972 | -1.4555 | -1.2321 | -0.2449 |
Energy | Value | Units |
---|---|---|
SCF Done: | -371.531549901 | Eh |
Zero-point correction | 0.124823 | Eh |
Thermal correction to Energy | 0.133141 | Eh |
Thermal correction to Enthalpy | 0.134086 | Eh |
Thermal correction to Gibbs Free Energy | 0.090083 | Eh |
Sum of electronic and zero-point Energies | -371.406727 | Eh |
Sum of electronic and thermal Energies | -371.398408 | Eh |
Sum of electronic and thermal Enthalpies | -371.397464 | Eh |
Sum of electronic and thermal Free Energies | -371.441467 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.8626 | -0.5655 | -0.2247 | 7.8861 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.0061 | -49.7833 | -55.6972 | -1.4555 | -1.2321 | -0.2449 |