Title: | /vacuum/complexes pme3auph3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16380 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 3 H 12 Au 1 P 2 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -939.901984828 | Eh |
Zero-point correction | 0.143445 | Eh |
Thermal correction to Energy | 0.155438 | Eh |
Thermal correction to Enthalpy | 0.156382 | Eh |
Thermal correction to Gibbs Free Energy | 0.101948 | Eh |
Sum of electronic and zero-point Energies | -939.758540 | Eh |
Sum of electronic and thermal Energies | -939.746547 | Eh |
Sum of electronic and thermal Enthalpies | -939.745603 | Eh |
Sum of electronic and thermal Free Energies | -939.800036 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0388 | -0.0053 | -0.0006 | 0.0391 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-27.2714 | -63.5965 | -63.5995 | 0.0081 | -0.0006 | -0.0003 |