GENERAL INFO
| Title: | //gas_molsimps Mn_31a_17//gas_molsimps/Mn_31a_17 OOH//gas_molsimps/Mn_31a_17/OOH HS Mn_31a_17_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195704 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21MnN4O5 |
| 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: | -1778.84428350 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1778.8442835 | Eh |
Spin
S^2
S**2 before annihilation = 6.0682Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2119 | 7.2920 | 9.8961 | 12.3521 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.4494 | -225.9399 | -229.4448 | -6.2961 | 0.4184 | -10.5969 |
Report data
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