GENERAL INFO
| Title: | //gas_molsimps Mn_31a_26//gas_molsimps/Mn_31a_26 OH//gas_molsimps/Mn_31a_26/OH HS//gas_molsimps/Mn_31a_26/OH/HS forw Mn_31a_26_OH_HS-f_3e-1gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195690 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17MnN4O5 |
| 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: | -1624.04673398 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1624.046734 | Eh |
Spin
S^2
S**2 before annihilation = 6.0710Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.7347 | 11.4185 | -0.1334 | 13.7923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.2008 | -179.7469 | -239.0169 | -6.1837 | -4.5369 | 3.2851 |
Report data
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