Title: | SiW11Fe-TS1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194793 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | HFeNO40SiW11 |
Calculation type: | Single point 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: | -4223.25316285 | Eh |
Zero-point correction | 0.158768 | Eh |
Thermal correction to Energy | 0.219436 | Eh |
Thermal correction to Enthalpy | 0.220381 | Eh |
Thermal correction to Gibbs Free Energy | 0.069999 | Eh |
Sum of electronic and zero-point Energies | -4223.094395 | Eh |
Sum of electronic and thermal Energies | -4223.033726 | Eh |
Sum of electronic and thermal Enthalpies | -4223.032782 | Eh |
Sum of electronic and thermal Free Energies | -4223.183164 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2550 | 1.4147 | -4.0634 | 4.4820 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-780.7314 | -778.1323 | -785.3623 | -2.1510 | -1.9387 | 7.2240 |