Title: | 1-B10Cl9(CO)_to_2-B10Cl9(CO) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305068 |
Program: | Gaussian 16 AS64L-G16RevC.01 |
Author: | Kawa, Sebastian |
Formula: | CB10Cl9O |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4504.83780583 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1345 | 2.9765 | 1.4072 | 3.9238 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-214.2287 | -205.1666 | -207.0215 | 4.4654 | 0.8337 | 2.2624 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4504.83780583 | Eh |
Zero-point correction | 0.065775 | Eh |
Thermal correction to Energy | 0.087777 | Eh |
Thermal correction to Enthalpy | 0.088721 | Eh |
Thermal correction to Gibbs Free Energy | 0.013625 | Eh |
Sum of electronic and zero-point Energies | -4504.772031 | Eh |
Sum of electronic and thermal Energies | -4504.750029 | Eh |
Sum of electronic and thermal Enthalpies | -4504.749084 | Eh |
Sum of electronic and thermal Free Energies | -4504.824181 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1345 | 2.9765 | 1.4072 | 3.9238 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-214.2287 | -205.1666 | -207.0215 | 4.4654 | 0.8337 | 2.2624 |