Title: | AuPMe3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5538 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | de Orbe, M. Elena |
Formula: | C 3 H 9 Au 1 P 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -596.603072418 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1525 | 1.3459 | -0.9305 | 8.3151 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.4310 | -47.6118 | -48.8913 | 6.0243 | -1.8130 | -0.3288 |
Energy | Value | Units |
---|---|---|
SCF Done: | -596.603072418 | Eh |
Zero-point correction | 0.114042 | Eh |
Thermal correction to Energy | 0.122618 | Eh |
Thermal correction to Enthalpy | 0.123562 | Eh |
Thermal correction to Gibbs Free Energy | 0.079322 | Eh |
Sum of electronic and zero-point Energies | -596.489030 | Eh |
Sum of electronic and thermal Energies | -596.480454 | Eh |
Sum of electronic and thermal Enthalpies | -596.479510 | Eh |
Sum of electronic and thermal Free Energies | -596.523751 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1525 | 1.3459 | -0.9305 | 8.3151 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.4310 | -47.6118 | -48.8913 | 6.0243 | -1.8130 | -0.3288 |