GENERAL INFO
| Title: | Br-C6-I3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8898 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Ni, Shaofei |
| Formula: | C 46 H 45 B 1 Br 1 Cu 1 O 3 P 2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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 | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2252.93727799 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2252.937278 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5421 | 0.0931 | 4.8068 | 5.9717 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -357.2929 | -312.7314 | -331.5011 | -1.9165 | 0.0529 | -2.6007 |
Report data
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