GENERAL INFO
| Title: | /TS/1Fe 1Fe_O_othersite |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194592 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C14H25FeN4O2 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Frozen section
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1041.22268656 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.8072Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9168 | 0.5935 | 8.2067 | 8.7298 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.0977 | -88.4550 | -115.8343 | 3.9992 | 0.5833 | 4.4419 |
Report data
This HTML file
