GENERAL INFO
| Title: | /water//water complexes aq-bpinfecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14875 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 4 B 1 Cl 2 Fe 1 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
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 | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1298.42817555 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1298.4281756 | Eh |
Spin
S^2
S**2 before annihilation = 8.7607Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.4864 | -0.0024 | -0.0114 | 6.4865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.8893 | -81.8523 | -71.9827 | 0.0098 | -0.0250 | -0.3127 |
Report data
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