GENERAL INFO
| Title: | /water//water complexes aq-bpinfeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14873 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 4 B 1 Fe 1 O 6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -831.489501750 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -831.4895018 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4712 | 0.0364 | -0.2862 | 6.4777 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.6366 | -109.8420 | -104.3378 | 0.0922 | -0.8409 | -0.7204 |
Report data
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