Title: | /Gold-III-species-and-intermediates Opt-Freq-4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251504 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Peñas-Defrutos, Marconi N. |
Formula: | C6Cl2F3AuI3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1618.11444850 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9665 | 0.0000 | 0.0000 | 2.9665 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-203.9681 | -176.2329 | -173.8764 | -0.0001 | -0.0001 | 0.0002 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1618.11444850 | Eh |
Zero-point correction | 0.049150 | Eh |
Thermal correction to Energy | 0.067005 | Eh |
Thermal correction to Enthalpy | 0.067950 | Eh |
Thermal correction to Gibbs Free Energy | -0.004524 | Eh |
Sum of electronic and zero-point Energies | -1618.065298 | Eh |
Sum of electronic and thermal Energies | -1618.047443 | Eh |
Sum of electronic and thermal Enthalpies | -1618.046499 | Eh |
Sum of electronic and thermal Free Energies | -1618.118973 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9665 | 0.0000 | 0.0000 | 2.9665 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-203.9681 | -176.2329 | -173.8764 | -0.0001 | -0.0001 | 0.0002 |