Title: | /vacuum/complexes tiofenofecl3-bai_newfix3freq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15794 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 4 H 4 Cl 3 Fe 1 S 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2057.81825186 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.3055 | -1.1655 | -1.0539 | 7.4726 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.7484 | -109.5101 | -112.4444 | -1.2522 | -1.9594 | 1.5818 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2057.81825186 | Eh |
Zero-point correction | 0.070211 | Eh |
Thermal correction to Energy | 0.082666 | Eh |
Thermal correction to Enthalpy | 0.083610 | Eh |
Thermal correction to Gibbs Free Energy | 0.024687 | Eh |
Sum of electronic and zero-point Energies | -2057.748041 | Eh |
Sum of electronic and thermal Energies | -2057.735586 | Eh |
Sum of electronic and thermal Enthalpies | -2057.734642 | Eh |
Sum of electronic and thermal Free Energies | -2057.793565 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.3055 | -1.1655 | -1.0539 | 7.4726 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.7484 | -109.5101 | -112.4444 | -1.2522 | -1.9594 | 1.5818 |