GENERAL INFO
| Title: | //m06l_molsimps Fe_oct_desorbed_2_//m06l_molsimps/Fe_oct_desorbed_2_ OOH//m06l_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_OOH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196410 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20FeN5O6 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
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: | -1965.69955011 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1965.6995501 | Eh |
Spin
S^2
S**2 before annihilation = 8.7633Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3575 | 8.4185 | 22.0277 | 23.8194 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.8685 | -256.6768 | -235.0015 | -12.9935 | 10.0991 | 30.8348 |
Report data
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