GENERAL INFO
| Title: | /reactants/large_basis R-Br |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493179 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C10H12BrNO |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3092.72264130 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3092.7226413 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5016 | 1.7292 | 1.5985 | 2.7929 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.3470 | -89.4319 | -96.1202 | -4.2491 | -1.7923 | 2.5305 |
Report data
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