Title: | /vacuum/complexes iZrCl5 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17377 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Cl 5 I 1 Zr 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2359.96187622 | Eh |
Zero-point correction | 0.005717 | Eh |
Thermal correction to Energy | 0.017933 | Eh |
Thermal correction to Enthalpy | 0.018878 | Eh |
Thermal correction to Gibbs Free Energy | -0.037137 | Eh |
Sum of electronic and zero-point Energies | -2359.956160 | Eh |
Sum of electronic and thermal Energies | -2359.943943 | Eh |
Sum of electronic and thermal Enthalpies | -2359.942999 | Eh |
Sum of electronic and thermal Free Energies | -2359.999014 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4948 | 0.0001 | -0.0003 | 2.4948 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.9908 | -145.7604 | -145.7582 | -0.0002 | -0.0001 | 0.0000 |