Title: | /vacuum/complexes cchticl3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16684 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 2 H 1 Cl 3 Ti 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C3V | NOp | 6 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1515.88294719 | Eh |
Zero-point correction | 0.022653 | Eh |
Thermal correction to Energy | 0.031218 | Eh |
Thermal correction to Enthalpy | 0.032162 | Eh |
Thermal correction to Gibbs Free Energy | -0.011807 | Eh |
Sum of electronic and zero-point Energies | -1515.860294 | Eh |
Sum of electronic and thermal Energies | -1515.851729 | Eh |
Sum of electronic and thermal Enthalpies | -1515.850785 | Eh |
Sum of electronic and thermal Free Energies | -1515.894754 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -1.9692 | 1.9692 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-69.2897 | -69.2897 | -55.9211 | 0.0000 | 0.0000 | 0.0000 |