GENERAL INFO
| Title: | //gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 VAC//gas_molsimps/Mn_3a1_26/VAC HS Mn_3a1_26_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195670 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H16MnN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1548.22881141 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1548.2288114 | Eh |
Spin
S^2
S**2 before annihilation = 8.7564Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1829 | -11.2515 | -1.7266 | 11.5906 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.0173 | -171.2771 | -237.5078 | -1.2335 | 2.3605 | 9.4157 |
Report data
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