Title: | /intermediates NaCo-3HMDS-C6F5Hb-disp-b2-reopt |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216842 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Mu, Manting |
Formula: | C24H55CoF5N3Si6Na |
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: | -3655.43445724 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.8502 | 2.2025 | 1.4072 | 7.3319 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-306.2857 | -305.6471 | -298.5514 | 4.3625 | 7.5693 | 1.7643 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3655.43445724 | Eh |
Zero-point correction | 0.762927 | Eh |
Thermal correction to Energy | 0.824612 | Eh |
Thermal correction to Enthalpy | 0.825556 | Eh |
Thermal correction to Gibbs Free Energy | 0.669131 | Eh |
Sum of electronic and zero-point Energies | -3654.671530 | Eh |
Sum of electronic and thermal Energies | -3654.609845 | Eh |
Sum of electronic and thermal Enthalpies | -3654.608901 | Eh |
Sum of electronic and thermal Free Energies | -3654.765326 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.8502 | 2.2025 | 1.4072 | 7.3319 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-306.2857 | -305.6471 | -298.5514 | 4.3625 | 7.5693 | 1.7643 |