Title: | TS(4a-4ab) |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5541 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | de Orbe, M. Elena |
Formula: | C 20 H 25 Au 1 P 1 |
Calculation type: | Geometry optimization TS |
Method(s): | RM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1253.48191446 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.0116 | -2.3073 | 2.0286 | 10.4724 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-3.1501 | -136.6232 | -135.2898 | -14.4777 | -5.0406 | 0.3221 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1253.48191446 | Eh |
Zero-point correction | 0.390915 | Eh |
Thermal correction to Energy | 0.414805 | Eh |
Thermal correction to Enthalpy | 0.415750 | Eh |
Thermal correction to Gibbs Free Energy | 0.335032 | Eh |
Sum of electronic and zero-point Energies | -1253.090999 | Eh |
Sum of electronic and thermal Energies | -1253.067109 | Eh |
Sum of electronic and thermal Enthalpies | -1253.066165 | Eh |
Sum of electronic and thermal Free Energies | -1253.146883 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.0115 | -2.3073 | 2.0286 | 10.4724 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-3.1501 | -136.6231 | -135.2898 | -14.4778 | -5.0406 | 0.3221 |