Title: | /vacuum/complexes sih3-ticl3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16341 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 3 Cl 3 Si 1 Ti 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1730.41952342 | Eh |
Zero-point correction | 0.028788 | Eh |
Thermal correction to Energy | 0.037866 | Eh |
Thermal correction to Enthalpy | 0.038810 | Eh |
Thermal correction to Gibbs Free Energy | -0.007411 | Eh |
Sum of electronic and zero-point Energies | -1730.390736 | Eh |
Sum of electronic and thermal Energies | -1730.381657 | Eh |
Sum of electronic and thermal Enthalpies | -1730.380713 | Eh |
Sum of electronic and thermal Free Energies | -1730.426934 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0373 | -0.0119 | 0.4933 | 0.4948 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.4310 | -73.4545 | -68.9005 | 0.0057 | -0.3443 | -0.0907 |