GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_5_//b3lyp_molsimps/Mn_31a_5_ OOH//b3lyp_molsimps/Mn_31a_5_/OOH HS Mn_31a_5_OOH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196285 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24MnN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
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: | -1647.48974917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1647.4897492 | Eh |
Spin
S^2
S**2 before annihilation = 6.1186Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8780 | -1.9478 | 6.9552 | 9.3123 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.6856 | -119.2326 | -184.8235 | 0.3330 | 1.3948 | 9.6194 |
Report data
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