Title: | NaFe-1TMP-partial-diss_TS4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197611 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C28H62FeN3Si4Na |
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: | -2712.19238771 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9303 | -4.7786 | -0.4869 | 7.6315 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-308.9465 | -263.8186 | -268.0519 | -0.3241 | 3.5240 | -1.7707 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2712.19238771 | Eh |
Zero-point correction | 0.855625 | Eh |
Thermal correction to Energy | 0.909575 | Eh |
Thermal correction to Enthalpy | 0.910519 | Eh |
Thermal correction to Gibbs Free Energy | 0.770264 | Eh |
Sum of electronic and zero-point Energies | -2711.336763 | Eh |
Sum of electronic and thermal Energies | -2711.282813 | Eh |
Sum of electronic and thermal Enthalpies | -2711.281868 | Eh |
Sum of electronic and thermal Free Energies | -2711.422124 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9303 | -4.7786 | -0.4869 | 7.6315 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-308.9465 | -263.8186 | -268.0519 | -0.3241 | 3.5240 | -1.7707 |