Title: | NaFe-1TMP-Toluene_TS2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197620 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C35H70FeN3Si4Na |
Calculation type: | Single point Structure |
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: | -2983.73262462 | Eh |
Zero-point correction | 0.993694 | Eh |
Thermal correction to Energy | 1.053295 | Eh |
Thermal correction to Enthalpy | 1.054239 | Eh |
Thermal correction to Gibbs Free Energy | 0.904035 | Eh |
Sum of electronic and zero-point Energies | -2982.738930 | Eh |
Sum of electronic and thermal Energies | -2982.679330 | Eh |
Sum of electronic and thermal Enthalpies | -2982.678385 | Eh |
Sum of electronic and thermal Free Energies | -2982.828589 | Eh |
X | Y | Z | Total |
---|---|---|---|
13.9106 | 1.8899 | 3.5419 | 14.4783 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-328.3737 | -312.6567 | -316.9819 | -22.8669 | -19.5753 | -2.0257 |