GENERAL INFO
| Title: | //gas_molsimps Mn_31a_23//gas_molsimps/Mn_31a_23 OOH//gas_molsimps/Mn_31a_23/OOH HS Mn_31a_23_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195698 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20MnN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1588.47432822 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1588.4743282 | Eh |
Spin
S^2
S**2 before annihilation = 6.1662Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4890 | 9.1693 | 7.2559 | 11.7873 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.0599 | -179.9147 | -171.7150 | -1.8095 | -0.0811 | -8.8168 |
Report data
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