Title: | NaFe-Dioxane_TS2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197651 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C28H63F5FeN3O2Si6Na |
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: | -3941.37542865 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.7075 | 3.0466 | -1.4646 | 13.1494 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-347.6549 | -339.6485 | -341.3828 | -24.5165 | 6.6653 | -1.7726 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3941.37542865 | Eh |
Zero-point correction | 0.885522 | Eh |
Thermal correction to Energy | 0.952690 | Eh |
Thermal correction to Enthalpy | 0.953634 | Eh |
Thermal correction to Gibbs Free Energy | 0.786462 | Eh |
Sum of electronic and zero-point Energies | -3940.489907 | Eh |
Sum of electronic and thermal Energies | -3940.422738 | Eh |
Sum of electronic and thermal Enthalpies | -3940.421794 | Eh |
Sum of electronic and thermal Free Energies | -3940.588967 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.7075 | 3.0466 | -1.4646 | 13.1494 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-347.6549 | -339.6485 | -341.3828 | -24.5165 | 6.6653 | -1.7726 |