GENERAL INFO
| Title: | //gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 OH//gas_molsimps/Mn_3a1_26/OH HS Mn_3a1_26_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195672 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17MnN4O5 |
| 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: | -1624.05271293 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1624.0527129 | Eh |
Spin
S^2
S**2 before annihilation = 6.0672Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9538 | -1.2426 | 1.3569 | 3.4799 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.2466 | -178.2953 | -246.9986 | 4.8615 | -8.7837 | 15.3264 |
Report data
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