Title: | NaFe-Toluene_TS3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197654 |
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: | -3905.26912298 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.8719 | 2.2249 | 2.6076 | 15.2619 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-354.3639 | -343.8407 | -340.3206 | 22.6659 | 22.4289 | 1.9898 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3905.26912298 | Eh |
Zero-point correction | 0.894036 | Eh |
Thermal correction to Energy | 0.961844 | Eh |
Thermal correction to Enthalpy | 0.962788 | Eh |
Thermal correction to Gibbs Free Energy | 0.792537 | Eh |
Sum of electronic and zero-point Energies | -3904.375087 | Eh |
Sum of electronic and thermal Energies | -3904.307279 | Eh |
Sum of electronic and thermal Enthalpies | -3904.306335 | Eh |
Sum of electronic and thermal Free Energies | -3904.476586 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.8719 | 2.2249 | 2.6076 | 15.2619 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-354.3639 | -343.8407 | -340.3206 | 22.6659 | 22.4289 | 1.9898 |