Title: | /BrF CoNa2-prod-BrF2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292254 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Mu, Manting |
Formula: | C36H16Br8CoF8Na2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2754.71848942 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0608 | 0.8314 | -0.0211 | 0.8339 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-339.5199 | -400.7473 | -395.4829 | 0.5694 | 21.0092 | 0.2019 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2754.71848942 | Eh |
Zero-point correction | 0.423772 | Eh |
Thermal correction to Energy | 0.480786 | Eh |
Thermal correction to Enthalpy | 0.481730 | Eh |
Thermal correction to Gibbs Free Energy | 0.320249 | Eh |
Sum of electronic and zero-point Energies | -2754.294717 | Eh |
Sum of electronic and thermal Energies | -2754.237703 | Eh |
Sum of electronic and thermal Enthalpies | -2754.236759 | Eh |
Sum of electronic and thermal Free Energies | -2754.398240 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0608 | 0.8314 | -0.0211 | 0.8339 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-339.5199 | -400.7473 | -395.4829 | 0.5694 | 21.0092 | 0.2019 |