GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 VAC//gas_molsimps/Fe_3a1_17/VAC HS Fe_3a1_17_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195739 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20FeN4O3 |
| 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: | -1647.38344184 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1647.3834418 | Eh |
Spin
S^2
S**2 before annihilation = 6.0145Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3515 | 5.4507 | -1.3214 | 5.6196 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.9062 | -226.3611 | -189.7985 | 4.1821 | -1.0259 | 25.9109 |
Report data
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