Title: | /vacuum/complexes cchaucl3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17104 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 2 H 1 Cl 3 Au 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1593.27911069 | Eh |
Zero-point correction | 0.021661 | Eh |
Thermal correction to Energy | 0.030510 | Eh |
Thermal correction to Enthalpy | 0.031454 | Eh |
Thermal correction to Gibbs Free Energy | -0.014765 | Eh |
Sum of electronic and zero-point Energies | -1593.257449 | Eh |
Sum of electronic and thermal Energies | -1593.248601 | Eh |
Sum of electronic and thermal Enthalpies | -1593.247657 | Eh |
Sum of electronic and thermal Free Energies | -1593.293875 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2999 | 0.0034 | 0.0023 | 2.2999 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.6686 | -96.2045 | -78.8088 | 0.0063 | 0.0088 | 0.0000 |