GENERAL INFO
| Title: | //gas_molsimps Mn_31a_5_//gas_molsimps/Mn_31a_5_ OOH//gas_molsimps/Mn_31a_5_/OOH HS Mn_31a_5_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195686 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24MnN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1647.34648536 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1647.3464854 | Eh |
Spin
S^2
S**2 before annihilation = 6.1858Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3403 | -1.1852 | 4.9595 | 6.0958 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.2881 | -113.0035 | -175.0956 | -0.6441 | 0.8729 | 6.7785 |
Report data
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