GENERAL INFO
| Title: | /dispersion/Fe_13/Eo dispersion_Fe-13-O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193786 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 17 H 14 Cl 2 F 2 Fe 1 N 4 O 5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | -1 4 |
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: | -2495.25139010 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2495.2513901 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.7741Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.6502 | 0.0004 | -3.7764 | 17.0731 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -284.7257 | -231.1028 | -207.8786 | -0.0048 | 0.5673 | -0.0169 |
Report data
This HTML file
