GENERAL INFO
| Title: | //gas_molsimps Fe_32a_35//gas_molsimps/Fe_32a_35 VAC//gas_molsimps/Fe_32a_35/VAC HS//gas_molsimps/Fe_32a_35/VAC/HS forw Fe_32a_35_VAC_HS-f_3e-1gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195742 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H9FeN5O4 |
| 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: | -1275.25936588 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1275.2593659 | Eh |
Spin
S^2
S**2 before annihilation = 6.0103Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1198 | 1.5145 | -1.1984 | 6.4174 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.3185 | -141.3541 | -173.0362 | 20.7338 | -6.7592 | -42.0683 |
Report data
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