Title: | water_sp2_ts_pdpf3_s_trans |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21201 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Besora, Maria |
Formula: | C6H5BrF3PPd |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3572.02205424 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7544 | -3.8354 | -0.0104 | 5.3671 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.1634 | -106.6871 | -96.2554 | -10.8576 | 0.0008 | -0.0059 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3572.02205424 | Eh |
Zero-point correction | 0.099290 | Eh |
Thermal correction to Energy | 0.112359 | Eh |
Thermal correction to Enthalpy | 0.113303 | Eh |
Thermal correction to Gibbs Free Energy | 0.054906 | Eh |
Sum of electronic and zero-point Energies | -3571.922764 | Eh |
Sum of electronic and thermal Energies | -3571.909695 | Eh |
Sum of electronic and thermal Enthalpies | -3571.908751 | Eh |
Sum of electronic and thermal Free Energies | -3571.967149 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7544 | -3.8354 | -0.0104 | 5.3671 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.1634 | -106.6871 | -96.2554 | -10.8576 | 0.0008 | -0.0059 |