GENERAL INFO
| Title: | /dispersion/Fe_13/Evac dispersion_Fe-13-2VAC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193787 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 17 H 14 Cl 2 F 2 Fe 1 N 4 O 4 |
| 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: | -2420.09928462 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2420.0992846 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.8019Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.5265 | 0.0007 | -1.5030 | 6.6973 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -311.5761 | -241.9309 | -193.4246 | -0.0077 | 0.4522 | 0.0116 |
Report data
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