GENERAL INFO
| Title: | //gas_molsimps Mn_31a_25//gas_molsimps/Mn_31a_25 OOH//gas_molsimps/Mn_31a_25/OOH HS Mn_31a_25_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195692 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H16MnN5O6 |
| 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: | -1715.18722236 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1715.1872224 | Eh |
Spin
S^2
S**2 before annihilation = 6.1636Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.9414 | 14.0273 | -0.1030 | 16.6350 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.3550 | -189.3041 | -233.0042 | 6.4936 | 9.1918 | 6.1567 |
Report data
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