GENERAL INFO
| Title: | /dispersion/Mn_12/Evac dispersion_Mn-12-VAC-octet-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193788 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 30 H 24 Mn 2 N 6 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 3 8 |
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: | -1919.70677094 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1919.7067709 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 15.8554Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6063 | -4.1603 | 2.4994 | 5.5089 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.1847 | -59.6134 | -212.6497 | -1.3736 | 14.2890 | -5.5867 |
Report data
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