Title: | NaFe-tTMP |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197626 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C28H62FeN3Si4Na |
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: | -2712.29739579 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.0121 | -0.1238 | -0.2618 | 7.0181 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-264.2784 | -277.8546 | -271.7536 | -1.8902 | -0.3625 | -0.6146 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2712.29739579 | Eh |
Zero-point correction | 0.862291 | Eh |
Thermal correction to Energy | 0.916156 | Eh |
Thermal correction to Enthalpy | 0.917100 | Eh |
Thermal correction to Gibbs Free Energy | 0.779224 | Eh |
Sum of electronic and zero-point Energies | -2711.435104 | Eh |
Sum of electronic and thermal Energies | -2711.381240 | Eh |
Sum of electronic and thermal Enthalpies | -2711.380296 | Eh |
Sum of electronic and thermal Free Energies | -2711.518172 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.0121 | -0.1238 | -0.2618 | 7.0181 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-264.2784 | -277.8546 | -271.7536 | -1.8902 | -0.3625 | -0.6146 |