Title: | /vacuum/complexes tiofenofecl2sextup_newfix2freq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15812 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 4 H 4 Cl 2 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 6 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1597.13768679 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2701 | 0.0017 | 0.0388 | 4.2703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.1459 | -63.7308 | -71.5599 | -0.0037 | 5.3437 | 0.0054 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1597.13768679 | Eh |
Zero-point correction | 0.069813 | Eh |
Thermal correction to Energy | 0.079096 | Eh |
Thermal correction to Enthalpy | 0.080040 | Eh |
Thermal correction to Gibbs Free Energy | 0.029360 | Eh |
Sum of electronic and zero-point Energies | -1597.067874 | Eh |
Sum of electronic and thermal Energies | -1597.058591 | Eh |
Sum of electronic and thermal Enthalpies | -1597.057647 | Eh |
Sum of electronic and thermal Free Energies | -1597.108327 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2701 | 0.0017 | 0.0388 | 4.2703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.1459 | -63.7308 | -71.5599 | -0.0037 | 5.3437 | 0.0054 |