Title: | NaFe-Tol-I3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197590 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C34H62FeN3Na |
Calculation type: | Geometry optimization Minimum |
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: | -1782.66842005 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6493 | 5.5065 | 0.0675 | 5.7486 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-259.9025 | -260.0173 | -252.8488 | 16.6962 | -2.1829 | 2.1796 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1782.66842005 | Eh |
Zero-point correction | 0.916745 | Eh |
Thermal correction to Energy | 0.962710 | Eh |
Thermal correction to Enthalpy | 0.963655 | Eh |
Thermal correction to Gibbs Free Energy | 0.838187 | Eh |
Sum of electronic and zero-point Energies | -1781.751675 | Eh |
Sum of electronic and thermal Energies | -1781.705710 | Eh |
Sum of electronic and thermal Enthalpies | -1781.704765 | Eh |
Sum of electronic and thermal Free Energies | -1781.830233 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6493 | 5.5065 | 0.0675 | 5.7486 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-259.9025 | -260.0173 | -252.8488 | 16.6962 | -2.1829 | 2.1796 |