Title: | NaFe-2TMP-partial-diss_TS1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197610 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C31H62FeN3Si2Na |
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: | -2247.43850674 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2983 | 3.2713 | -3.0264 | 5.0142 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-278.9055 | -263.5971 | -268.3456 | 7.5619 | -10.9113 | -1.2235 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2247.43850674 | Eh |
Zero-point correction | 0.882907 | Eh |
Thermal correction to Energy | 0.933120 | Eh |
Thermal correction to Enthalpy | 0.934064 | Eh |
Thermal correction to Gibbs Free Energy | 0.800096 | Eh |
Sum of electronic and zero-point Energies | -2246.555600 | Eh |
Sum of electronic and thermal Energies | -2246.505387 | Eh |
Sum of electronic and thermal Enthalpies | -2246.504443 | Eh |
Sum of electronic and thermal Free Energies | -2246.638411 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2983 | 3.2713 | -3.0264 | 5.0142 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-278.9055 | -263.5971 | -268.3456 | 7.5619 | -10.9113 | -1.2235 |