Title: | NaFe-3HMDS-I4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197640 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C24H55F5FeN3Si6Na |
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: | -3633.77404847 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9229 | -2.4524 | 2.5906 | 5.3023 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-310.8653 | -305.7044 | -304.0979 | -4.7232 | -6.1048 | -4.7928 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3633.77404847 | Eh |
Zero-point correction | 0.757987 | Eh |
Thermal correction to Energy | 0.821852 | Eh |
Thermal correction to Enthalpy | 0.822796 | Eh |
Thermal correction to Gibbs Free Energy | 0.657488 | Eh |
Sum of electronic and zero-point Energies | -3633.016062 | Eh |
Sum of electronic and thermal Energies | -3632.952196 | Eh |
Sum of electronic and thermal Enthalpies | -3632.951252 | Eh |
Sum of electronic and thermal Free Energies | -3633.116561 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9229 | -2.4524 | 2.5906 | 5.3023 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-310.8653 | -305.7044 | -304.0979 | -4.7232 | -6.1048 | -4.7928 |