Title: | /Dimer/Al_Me_Cl/Reactants/Chloride Chloride |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1234 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | Cl 1 |
Calculation type: | Geometry optimization Structure |
Method(s): | RB97D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | OH | NOp | 48 |
Energy | Value | Units |
---|---|---|
SCF Done: | -15.0283281733 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.2313 | -14.2313 | -14.2313 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -15.0283281733 | Eh |
Zero-point correction | 0.000000 | Eh |
Thermal correction to Energy | 0.001416 | Eh |
Thermal correction to Enthalpy | 0.002360 | Eh |
Thermal correction to Gibbs Free Energy | -0.015023 | Eh |
Sum of electronic and zero-point Energies | -15.028328 | Eh |
Sum of electronic and thermal Energies | -15.026912 | Eh |
Sum of electronic and thermal Enthalpies | -15.025968 | Eh |
Sum of electronic and thermal Free Energies | -15.043351 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.2313 | -14.2313 | -14.2313 | 0.0000 | 0.0000 | 0.0000 |