GENERAL INFO
| Title: | /dispersion/Mn_11/Eoh dispersion_Mn-11-OH-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193794 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 20 H 21 Mn 1 N 5 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1302.90627128 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1302.9062713 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.8067Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3538 | -5.7839 | -5.9676 | 8.3181 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.9839 | -73.5545 | -167.1425 | 5.1458 | 10.1172 | -21.9205 |
Report data
This HTML file
