Title: | 2-B10I9He_(-) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305084 |
Program: | Gaussian 16 AS64L-G16RevC.01 |
Author: | Kawa, Sebastian |
Formula: | B10HeI9 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2932.34181116 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1095 | 0.6633 | 0.0000 | 1.2927 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-323.1076 | -339.2783 | -330.2857 | -1.3880 | 0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2932.34181116 | Eh |
Zero-point correction | 0.049146 | Eh |
Thermal correction to Energy | 0.076020 | Eh |
Thermal correction to Enthalpy | 0.076964 | Eh |
Thermal correction to Gibbs Free Energy | -0.021430 | Eh |
Sum of electronic and zero-point Energies | -2932.292665 | Eh |
Sum of electronic and thermal Energies | -2932.265792 | Eh |
Sum of electronic and thermal Enthalpies | -2932.264847 | Eh |
Sum of electronic and thermal Free Energies | -2932.363242 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1095 | 0.6633 | -0.0000 | 1.2927 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-323.1076 | -339.2783 | -330.2857 | -1.3880 | -0.0000 | 0.0000 |