GENERAL INFO
| Title: | //gas_molsimps Mn_31a_18//gas_molsimps/Mn_31a_18 OOH//gas_molsimps/Mn_31a_18/OOH HS Mn_31a_18_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195701 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19MnN4O5 |
| 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: | -1625.18803061 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1625.1880306 | Eh |
Spin
S^2
S**2 before annihilation = 6.1681Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7843 | 7.9840 | 6.0220 | 10.6925 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -134.1068 | -225.4623 | -188.3507 | -2.6148 | 3.7585 | 3.2678 |
Report data
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