Title: | NaFe-anisole-2brTMP |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197570 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C31H62FeN3OSi2Na |
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: | -2322.67064525 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.7695 | 2.0293 | 0.5928 | 10.9750 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-260.5035 | -267.7023 | -266.5779 | -0.3203 | -3.0220 | 3.3516 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2322.67064525 | Eh |
Zero-point correction | 0.894737 | Eh |
Thermal correction to Energy | 0.945460 | Eh |
Thermal correction to Enthalpy | 0.946405 | Eh |
Thermal correction to Gibbs Free Energy | 0.812389 | Eh |
Sum of electronic and zero-point Energies | -2321.775908 | Eh |
Sum of electronic and thermal Energies | -2321.725185 | Eh |
Sum of electronic and thermal Enthalpies | -2321.724241 | Eh |
Sum of electronic and thermal Free Energies | -2321.858256 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.7695 | 2.0293 | 0.5928 | 10.9750 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-260.5035 | -267.7023 | -266.5780 | -0.3203 | -3.0220 | 3.3516 |