GENERAL INFO
| Title: | //gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 VAC//gas_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195667 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17MnN3O4 |
| 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: | -1532.22634269 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1532.2263427 | Eh |
Spin
S^2
S**2 before annihilation = 8.7563Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5367 | -11.0770 | -0.6774 | 11.3839 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.2672 | -173.9289 | -236.4370 | 4.5382 | 4.7942 | 10.8103 |
Report data
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