Title: | NaFe-brTMP-tTMP-no-Donor |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197591 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C24H54FeN3Si2Na |
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: | -1975.99298756 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7098 | -5.2043 | -0.3745 | 5.2658 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-226.4752 | -215.8688 | -223.9887 | 1.8119 | -0.7277 | 1.0308 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1975.99298756 | Eh |
Zero-point correction | 0.757417 | Eh |
Thermal correction to Energy | 0.799869 | Eh |
Thermal correction to Enthalpy | 0.800813 | Eh |
Thermal correction to Gibbs Free Energy | 0.687599 | Eh |
Sum of electronic and zero-point Energies | -1975.235571 | Eh |
Sum of electronic and thermal Energies | -1975.193119 | Eh |
Sum of electronic and thermal Enthalpies | -1975.192175 | Eh |
Sum of electronic and thermal Free Energies | -1975.305389 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7098 | -5.2043 | -0.3745 | 5.2658 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-226.4752 | -215.8688 | -223.9887 | 1.8119 | -0.7277 | 1.0308 |