GENERAL INFO
| Title: | /cycle/SET/large_basis R-Br_nuclei |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493170 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C10H12BrNO |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
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: | -3092.76231626 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3092.7623163 | Eh |
Spin
S^2
S**2 before annihilation = 0.7534Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8861 | -0.3328 | 6.0300 | 6.1039 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.9479 | -119.5791 | -118.9920 | 6.0704 | 0.1952 | 14.5527 |
Report data
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