GENERAL INFO
| Title: | //m06l_molsimps Fe_3a1_5_//m06l_molsimps/Fe_3a1_5_ OH//m06l_molsimps/Fe_3a1_5_/OH LS//m06l_molsimps/Fe_3a1_5_/OH/LS forw Fe_3a1_5_OH_LS-f_3e-1m06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196708 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24FeN5O |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1591.74767545 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1591.7476754 | Eh |
Spin
S^2
S**2 before annihilation = 0.7618Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.7059 | 0.8383 | 4.6616 | 9.0451 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.2809 | -119.2058 | -147.3374 | -12.6216 | -1.9111 | 0.7661 |
Report data
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