Title: | /intermediates NaCo-Int-2brC6F5-HMDS-new |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216843 |
Program: | Gaussian 09 AM64L-G09RevA.02 |
Author: | Mu, Manting |
Formula: | C18H18CoF10NSi2Na |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 4 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2635.87850234 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3486 | -6.2255 | 0.0323 | 6.2354 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-242.8570 | -189.4061 | -219.5398 | -2.5382 | -2.4703 | -0.5221 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2635.87850234 | Eh |
Zero-point correction | 0.330808 | Eh |
Thermal correction to Energy | 0.371098 | Eh |
Thermal correction to Enthalpy | 0.372042 | Eh |
Thermal correction to Gibbs Free Energy | 0.252732 | Eh |
Sum of electronic and zero-point Energies | -2635.547694 | Eh |
Sum of electronic and thermal Energies | -2635.507404 | Eh |
Sum of electronic and thermal Enthalpies | -2635.506460 | Eh |
Sum of electronic and thermal Free Energies | -2635.625771 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3486 | -6.2255 | 0.0323 | 6.2354 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-242.8570 | -189.4061 | -219.5398 | -2.5382 | -2.4703 | -0.5221 |