Title: | NaFe-Toluene_TS2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197657 |
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: | -3905.25721060 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6082 | -6.6002 | -0.2154 | 7.5252 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-339.2040 | -354.3403 | -345.8061 | -7.2963 | -1.6977 | -1.2890 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3905.25721060 | Eh |
Zero-point correction | 0.884875 | Eh |
Thermal correction to Energy | 0.956035 | Eh |
Thermal correction to Enthalpy | 0.956980 | Eh |
Thermal correction to Gibbs Free Energy | 0.774676 | Eh |
Sum of electronic and zero-point Energies | -3904.372336 | Eh |
Sum of electronic and thermal Energies | -3904.301175 | Eh |
Sum of electronic and thermal Enthalpies | -3904.300231 | Eh |
Sum of electronic and thermal Free Energies | -3904.482535 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6082 | -6.6002 | -0.2154 | 7.5252 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-339.2040 | -354.3403 | -345.8061 | -7.2963 | -1.6977 | -1.2890 |