GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_20//gas_molsimps/Fe_3a1_20 OOH//gas_molsimps/Fe_3a1_20/OOH HS Fe_3a1_20_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195731 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21FeN5O4 |
| 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: | -1777.62735444 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1777.6273544 | Eh |
Spin
S^2
S**2 before annihilation = 8.7660Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5530 | 10.5371 | -3.4833 | 11.9955 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.4509 | -157.6854 | -212.2545 | 4.1883 | -0.2407 | 6.5539 |
Report data
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