Title: | /Cy_oxo_3H Fe-oxo |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198149 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Peñas-Defrutos, Marconi N. |
Formula: | C36H51FeN7O |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 6 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1983.93539717 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0872 | -0.1591 | 0.2760 | 0.3303 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-200.8069 | -230.9498 | -234.8865 | -0.9606 | -0.9361 | -3.0809 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1983.93539717 | Eh |
Zero-point correction | 0.850523 | Eh |
Thermal correction to Energy | 0.890546 | Eh |
Thermal correction to Enthalpy | 0.891490 | Eh |
Thermal correction to Gibbs Free Energy | 0.778041 | Eh |
Sum of electronic and zero-point Energies | -1983.084874 | Eh |
Sum of electronic and thermal Energies | -1983.044851 | Eh |
Sum of electronic and thermal Enthalpies | -1983.043907 | Eh |
Sum of electronic and thermal Free Energies | -1983.157356 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0871 | -0.1591 | 0.2760 | 0.3303 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-200.8068 | -230.9497 | -234.8864 | -0.9606 | -0.9361 | -3.0809 |