Title: | /vacuum/complexes cnfecl2sextup |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17553 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 Cl 2 Fe 1 N 1 |
Calculation type: | Single point TS |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 6 |
Full point group | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1137.23154664 | Eh |
Zero-point correction | 0.009628 | Eh |
Thermal correction to Energy | 0.016627 | Eh |
Thermal correction to Enthalpy | 0.017571 | Eh |
Thermal correction to Gibbs Free Energy | -0.025775 | Eh |
Sum of electronic and zero-point Energies | -1137.221919 | Eh |
Sum of electronic and thermal Energies | -1137.214920 | Eh |
Sum of electronic and thermal Enthalpies | -1137.213975 | Eh |
Sum of electronic and thermal Free Energies | -1137.257322 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0006 | 2.5009 | 0.0000 | 2.5009 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.8069 | -66.5549 | -54.4823 | -0.0002 | 0.0000 | 0.0000 |