GENERAL INFO
| Title: | /dispersion/Fe_14/Eo4 dispersion_Fe-14-O4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193782 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 16 H 24 Fe 1 N 4 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
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: | -1116.97630084 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1116.9763008 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 2.0265Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7483 | -3.8524 | 5.1499 | 6.6647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.7234 | -100.0067 | -113.6972 | 4.5675 | 4.1427 | 10.5184 |
Report data
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