GENERAL INFO
| Title: | //b3lyp_molsimps Mn_3a1_20//b3lyp_molsimps/Mn_3a1_20 VAC//b3lyp_molsimps/Mn_3a1_20/VAC HS Mn_3a1_20_VAC_HSbb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196272 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20MnN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1607.24926959 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1607.2492696 | Eh |
Spin
S^2
S**2 before annihilation = 8.7534Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4555 | 3.3968 | 18.9832 | 19.3396 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.2429 | -135.8683 | -226.9020 | 4.7678 | -33.7338 | -0.6787 |
Report data
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