Title: | /vacuum/complexes brfecl2sextup |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17622 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Br 1 Cl 2 Fe 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 | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1057.83196679 | Eh |
Zero-point correction | 0.003172 | Eh |
Thermal correction to Energy | 0.009308 | Eh |
Thermal correction to Enthalpy | 0.010252 | Eh |
Thermal correction to Gibbs Free Energy | -0.032336 | Eh |
Sum of electronic and zero-point Energies | -1057.828795 | Eh |
Sum of electronic and thermal Energies | -1057.822659 | Eh |
Sum of electronic and thermal Enthalpies | -1057.821715 | Eh |
Sum of electronic and thermal Free Energies | -1057.864303 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2203 | -0.0003 | -0.0001 | 0.2203 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.5782 | -60.4807 | -53.3802 | 0.0001 | 0.0001 | 0.0000 |