Title: | wat_dosmet240ph3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21350 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | CH9BrP2Pd |
Calculation type: | Single point TS |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3425.56705969 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3425.5670597 | Eh |
X | Y | Z | Total |
---|---|---|---|
11.1458 | 0.0471 | -0.0018 | 11.1459 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.7217 | -65.3595 | -76.4650 | -3.0314 | -0.0101 | 0.0041 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3425.57737353 | Eh |
Zero-point correction | 0.086856 | Eh |
Thermal correction to Energy | 0.099978 | Eh |
Thermal correction to Enthalpy | 0.100923 | Eh |
Thermal correction to Gibbs Free Energy | 0.041149 | Eh |
Sum of electronic and zero-point Energies | -3425.490517 | Eh |
Sum of electronic and thermal Energies | -3425.477395 | Eh |
Sum of electronic and thermal Enthalpies | -3425.476451 | Eh |
Sum of electronic and thermal Free Energies | -3425.536224 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.9873 | 0.0471 | -0.0181 | 7.9874 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.1109 | -66.5489 | -76.4759 | -0.2668 | -0.0191 | -0.0004 |