Title: | /Water/TS_water ch3OTf-br_6311+Gd_aq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32338 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H3BrF3O3S |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3575.85808456 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8406 | -1.5256 | -10.0999 | 12.8768 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.6532 | -89.3758 | -161.2907 | -3.7919 | -15.1992 | 8.8556 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3575.85808456 | Eh |
Zero-point correction | 0.064227 | Eh |
Thermal correction to Energy | 0.075800 | Eh |
Thermal correction to Enthalpy | 0.076745 | Eh |
Thermal correction to Gibbs Free Energy | 0.023028 | Eh |
Sum of electronic and zero-point Energies | -3575.793857 | Eh |
Sum of electronic and thermal Energies | -3575.782284 | Eh |
Sum of electronic and thermal Enthalpies | -3575.781340 | Eh |
Sum of electronic and thermal Free Energies | -3575.835057 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8406 | -1.5256 | -10.0999 | 12.8768 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.6532 | -89.3758 | -161.2907 | -3.7919 | -15.1992 | 8.8556 |