GENERAL INFO
| Title: | iBAr4F |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61736 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C32H12BF24 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3646.85926256 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3646.8592626 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0017 | 0.0001 | -0.0013 | 0.0022 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -357.5319 | -357.6107 | -358.0415 | 0.0685 | -0.1309 | 0.2393 |
Report data
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