GENERAL INFO
| Title: | //gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OOH//gas_molsimps/Mn_32a_35/OOH HS Mn_32a_35_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195677 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10MnN5O6 |
| 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: | -1406.71892033 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1406.7189203 | Eh |
Spin
S^2
S**2 before annihilation = 6.1707Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.1539 | 3.2452 | -0.4042 | 8.7852 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.9641 | -129.2808 | -211.1594 | 24.2780 | 6.9770 | 16.6176 |
Report data
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