Title: | /vacuum/complexes optf5singlete |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17246 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | F 5 O 1 Pt 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -3 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -693.591076091 | Eh |
Zero-point correction | 0.009819 | Eh |
Thermal correction to Energy | 0.019651 | Eh |
Thermal correction to Enthalpy | 0.020596 | Eh |
Thermal correction to Gibbs Free Energy | -0.026515 | Eh |
Sum of electronic and zero-point Energies | -693.581257 | Eh |
Sum of electronic and thermal Energies | -693.571425 | Eh |
Sum of electronic and thermal Enthalpies | -693.570481 | Eh |
Sum of electronic and thermal Free Energies | -693.617591 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5920 | -0.1163 | 1.6742 | 1.7796 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.1533 | -95.7265 | -98.1326 | -0.3950 | 5.1770 | 0.2505 |