GENERAL INFO
| Title: | //gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 OH//gas_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195669 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18MnN3O5 |
| 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: | -1608.05289720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1608.0528972 | Eh |
Spin
S^2
S**2 before annihilation = 6.0624Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5308 | -2.4284 | 0.6640 | 2.9464 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.9656 | -190.5471 | -234.1757 | 2.5358 | 2.9710 | 23.9989 |
Report data
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