GENERAL INFO
| Title: | //m06l_molsimps Fe_32a_35//m06l_molsimps/Fe_32a_35 VAC//m06l_molsimps/Fe_32a_35/VAC HS//m06l_molsimps/Fe_32a_35/VAC/HS forw Fe_32a_35_VAC_HS-f_3e-1m06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196686 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H9FeN5O4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
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: | -1275.27477402 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1275.274774 | Eh |
Spin
S^2
S**2 before annihilation = 6.0264Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.8487 | 0.6662 | -0.9967 | 6.9528 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.2919 | -142.3573 | -181.3511 | 27.1508 | -8.6405 | -53.9286 |
Report data
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