Title: | NaFe-Toluene |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197635 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C25H62FeN3Si6Na |
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: | -3177.09337625 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4518 | -0.3442 | 0.0196 | 8.4588 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-273.3095 | -287.2520 | -280.4520 | -2.8279 | 1.1375 | 0.2654 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3177.09337625 | Eh |
Zero-point correction | 0.831433 | Eh |
Thermal correction to Energy | 0.890624 | Eh |
Thermal correction to Enthalpy | 0.891568 | Eh |
Thermal correction to Gibbs Free Energy | 0.741127 | Eh |
Sum of electronic and zero-point Energies | -3176.261943 | Eh |
Sum of electronic and thermal Energies | -3176.202753 | Eh |
Sum of electronic and thermal Enthalpies | -3176.201808 | Eh |
Sum of electronic and thermal Free Energies | -3176.352249 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4518 | -0.3442 | 0.0195 | 8.4588 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-273.3095 | -287.2520 | -280.4520 | -2.8280 | 1.1375 | 0.2654 |