Title: | /vacuum/complexes bpinfecl3-bai |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17117 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 2 H 4 B 1 Cl 3 Fe 1 O 2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1758.71903876 | Eh |
Zero-point correction | 0.070128 | Eh |
Thermal correction to Energy | 0.082772 | Eh |
Thermal correction to Enthalpy | 0.083717 | Eh |
Thermal correction to Gibbs Free Energy | 0.023724 | Eh |
Sum of electronic and zero-point Energies | -1758.648911 | Eh |
Sum of electronic and thermal Energies | -1758.636266 | Eh |
Sum of electronic and thermal Enthalpies | -1758.635322 | Eh |
Sum of electronic and thermal Free Energies | -1758.695314 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.4531 | 0.2731 | -0.4079 | 10.4646 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-122.0296 | -125.8648 | -119.2089 | -1.0674 | -0.4609 | -0.4542 |