GENERAL INFO
| Title: | /noDisp/complexes sin-ch3-feco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15734 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 3 Fe 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -617.279572361 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -617.2795724 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1785 | -0.0024 | 0.0026 | 0.1785 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.0548 | -83.6137 | -83.5741 | -0.0161 | 0.0096 | -0.0005 |
Report data
This HTML file
