Title: | /vacuum/complexes pf3feco4axial |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16398 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 4 F 3 Fe 1 O 4 P 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1218.31767324 | Eh |
Zero-point correction | 0.044219 | Eh |
Thermal correction to Energy | 0.058818 | Eh |
Thermal correction to Enthalpy | 0.059762 | Eh |
Thermal correction to Gibbs Free Energy | -0.000131 | Eh |
Sum of electronic and zero-point Energies | -1218.273454 | Eh |
Sum of electronic and thermal Energies | -1218.258856 | Eh |
Sum of electronic and thermal Enthalpies | -1218.257912 | Eh |
Sum of electronic and thermal Free Energies | -1218.317805 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1817 | -0.0020 | 0.0017 | 0.1817 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.1945 | -90.6999 | -90.6940 | 0.0002 | -0.0029 | 0.0007 |