Title: | /vacuum/complexes h2aucl3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16111 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 2 Cl 3 Au 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 | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1517.54893064 | Eh |
Zero-point correction | 0.017769 | Eh |
Thermal correction to Energy | 0.025183 | Eh |
Thermal correction to Enthalpy | 0.026127 | Eh |
Thermal correction to Gibbs Free Energy | -0.016312 | Eh |
Sum of electronic and zero-point Energies | -1517.531161 | Eh |
Sum of electronic and thermal Energies | -1517.523747 | Eh |
Sum of electronic and thermal Enthalpies | -1517.522803 | Eh |
Sum of electronic and thermal Free Energies | -1517.565242 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0001 | 2.9101 | 0.0000 | 2.9101 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.7148 | -58.1221 | -73.5444 | 0.0004 | 0.0000 | 0.0000 |