GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 OOH//gas_molsimps/Fe_3a1_17/OOH HS Fe_3a1_17_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195740 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21FeN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1798.34063191 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1798.3406319 | Eh |
Spin
S^2
S**2 before annihilation = 8.7638Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5949 | 5.8545 | 3.4501 | 6.9801 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -166.8667 | -231.6274 | -199.2117 | 3.3317 | -2.9211 | 15.9014 |
Report data
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