GENERAL INFO
| Title: | //gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 OOH//gas_molsimps/Mn_3a1_26/OOH HS Mn_3a1_26_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195671 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17MnN4O6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1699.18533517 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1699.1853352 | Eh |
Spin
S^2
S**2 before annihilation = 6.1389Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2141 | -1.5459 | 0.8689 | 1.7863 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.8658 | -197.2440 | -239.2733 | -2.6204 | -2.7251 | 20.2788 |
Report data
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