Title: | Na2Fe2-2TMP+2TMP-2HMDS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197594 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C48H108Fe2N6Si4Na2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 9 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3951.99995671 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.7619 | -4.1785 | 0.2349 | 6.3396 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-463.1480 | -451.5491 | -445.3191 | 5.1609 | 3.3908 | -5.3984 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3951.99995671 | Eh |
Zero-point correction | 1.518441 | Eh |
Thermal correction to Energy | 1.604021 | Eh |
Thermal correction to Enthalpy | 1.604965 | Eh |
Thermal correction to Gibbs Free Energy | 1.400204 | Eh |
Sum of electronic and zero-point Energies | -3950.481516 | Eh |
Sum of electronic and thermal Energies | -3950.395935 | Eh |
Sum of electronic and thermal Enthalpies | -3950.394991 | Eh |
Sum of electronic and thermal Free Energies | -3950.599752 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.7619 | -4.1785 | 0.2349 | 6.3396 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-463.1480 | -451.5491 | -445.3191 | 5.1609 | 3.3908 | -5.3984 |