GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_5_//gas_molsimps/Fe_3a1_5_ OOH//gas_molsimps/Fe_3a1_5_/OOH LS Fe_3a1_5_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195716 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24FeN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1666.85258345 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1666.8525835 | Eh |
Spin
S^2
S**2 before annihilation = 0.7871Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.8255 | 0.8813 | 2.7974 | 4.8204 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.0818 | -119.8865 | -144.9370 | 10.4949 | -1.4062 | 0.2623 |
Report data
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