GENERAL INFO
| Title: | //gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 VAC//gas_molsimps/Mn_3a1_20/VAC HS Mn_3a1_20_VAC_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195673 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20MnN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1607.19149934 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1607.1914993 | Eh |
Spin
S^2
S**2 before annihilation = 8.7565Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9444 | 2.5073 | 12.6881 | 12.9679 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.6695 | -132.2022 | -208.0524 | 3.7105 | -24.4092 | -0.7874 |
Report data
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