GENERAL INFO
| Title: | /dispersion/Mn_11/Eooh dispersion_Mn-11-OOH-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193792 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 20 H 21 Mn 1 N 5 O 3 |
| 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: | -1378.04297700 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1378.042977 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.8177Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6531 | -3.5109 | -4.0568 | 5.4047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.6094 | -80.2244 | -174.2768 | 2.1188 | 5.9467 | -32.2776 |
Report data
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