Title: | Fe-TMP-HMDS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197629 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C15H36FeN2Si2 |
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: | -1405.15305069 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9370 | -0.1233 | -0.8754 | 2.1292 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-152.9958 | -150.3963 | -152.1601 | -0.9297 | 1.1973 | -1.5430 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1405.15305069 | Eh |
Zero-point correction | 0.494110 | Eh |
Thermal correction to Energy | 0.523272 | Eh |
Thermal correction to Enthalpy | 0.524216 | Eh |
Thermal correction to Gibbs Free Energy | 0.434513 | Eh |
Sum of electronic and zero-point Energies | -1404.658940 | Eh |
Sum of electronic and thermal Energies | -1404.629779 | Eh |
Sum of electronic and thermal Enthalpies | -1404.628835 | Eh |
Sum of electronic and thermal Free Energies | -1404.718537 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9370 | -0.1233 | -0.8754 | 2.1292 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-152.9958 | -150.3963 | -152.1601 | -0.9297 | 1.1973 | -1.5430 |