Title: | /vacuum/complexes omeptf5singlete |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16435 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 H 3 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: | -2 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -733.807491314 | Eh |
Zero-point correction | 0.050402 | Eh |
Thermal correction to Energy | 0.061464 | Eh |
Thermal correction to Enthalpy | 0.062408 | Eh |
Thermal correction to Gibbs Free Energy | 0.012747 | Eh |
Sum of electronic and zero-point Energies | -733.757089 | Eh |
Sum of electronic and thermal Energies | -733.746027 | Eh |
Sum of electronic and thermal Enthalpies | -733.745083 | Eh |
Sum of electronic and thermal Free Energies | -733.794744 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5888 | 0.1634 | 0.1398 | 2.5978 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-86.6313 | -85.9371 | -85.7574 | 0.6954 | 0.6405 | -0.5014 |