Title: | SiW11Fe-S5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194796 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | FeO39SiW11 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UPBE1PBE - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -6 5 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4092.92154557 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7117 | 0.1698 | -3.3103 | 3.3902 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-784.8250 | -772.7227 | -724.8708 | -0.9505 | -1.4873 | -0.3113 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4092.92154557 | Eh |
Zero-point correction | 0.146850 | Eh |
Thermal correction to Energy | 0.204399 | Eh |
Thermal correction to Enthalpy | 0.205343 | Eh |
Thermal correction to Gibbs Free Energy | 0.061863 | Eh |
Sum of electronic and zero-point Energies | -4092.774695 | Eh |
Sum of electronic and thermal Energies | -4092.717147 | Eh |
Sum of electronic and thermal Enthalpies | -4092.716203 | Eh |
Sum of electronic and thermal Free Energies | -4092.859682 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7117 | 0.1698 | -3.3103 | 3.3902 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-784.8250 | -772.7228 | -724.8708 | -0.9505 | -1.4873 | -0.3113 |