Title: | /vacuum/complexes ofenoauph3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16471 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 4 H 7 Au 1 O 1 P 1 |
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: | -708.755801184 | Eh |
Zero-point correction | 0.099311 | Eh |
Thermal correction to Energy | 0.108414 | Eh |
Thermal correction to Enthalpy | 0.109358 | Eh |
Thermal correction to Gibbs Free Energy | 0.060817 | Eh |
Sum of electronic and zero-point Energies | -708.656490 | Eh |
Sum of electronic and thermal Energies | -708.647388 | Eh |
Sum of electronic and thermal Enthalpies | -708.646443 | Eh |
Sum of electronic and thermal Free Energies | -708.694984 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9100 | 0.0039 | -0.0005 | 2.9100 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.5626 | -55.2601 | -65.5132 | 0.0113 | -0.0004 | -0.0007 |