Title: | NaFe-Toluene_TS4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197656 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C31H63F5FeN3Si6Na |
Calculation type: | Geometry optimization TS |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3905.27075864 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.1061 | 4.1348 | 3.5132 | 6.8044 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-357.4748 | -339.6344 | -341.5663 | 15.9508 | 6.2001 | -1.4605 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3905.27075864 | Eh |
Zero-point correction | 0.892321 | Eh |
Thermal correction to Energy | 0.960242 | Eh |
Thermal correction to Enthalpy | 0.961186 | Eh |
Thermal correction to Gibbs Free Energy | 0.792431 | Eh |
Sum of electronic and zero-point Energies | -3904.378437 | Eh |
Sum of electronic and thermal Energies | -3904.310517 | Eh |
Sum of electronic and thermal Enthalpies | -3904.309573 | Eh |
Sum of electronic and thermal Free Energies | -3904.478328 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.1061 | 4.1348 | 3.5132 | 6.8044 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-357.4748 | -339.6344 | -341.5663 | 15.9508 | 6.2001 | -1.4605 |