Title: | Fe-R |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197673 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C12H36FeN2Si4 |
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: | -1869.96176560 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0010 | -0.0032 | -0.0020 | 0.0039 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.6708 | -159.2251 | -159.2270 | 0.0053 | 0.0154 | 0.0012 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1869.96176560 | Eh |
Zero-point correction | 0.462694 | Eh |
Thermal correction to Energy | 0.497726 | Eh |
Thermal correction to Enthalpy | 0.498670 | Eh |
Thermal correction to Gibbs Free Energy | 0.393063 | Eh |
Sum of electronic and zero-point Energies | -1869.499072 | Eh |
Sum of electronic and thermal Energies | -1869.464040 | Eh |
Sum of electronic and thermal Enthalpies | -1869.463095 | Eh |
Sum of electronic and thermal Free Energies | -1869.568703 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0010 | -0.0032 | -0.0020 | 0.0039 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.6708 | -159.2251 | -159.2270 | 0.0053 | 0.0154 | 0.0012 |