GENERAL INFO
| Title: | /cycle/DMF/large_basis R-Br |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493194 |
| 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 | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3092.72520597 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3092.725206 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5202 | 3.0745 | 3.0956 | 5.0385 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.7557 | -88.3015 | -99.6251 | -2.9908 | -1.8008 | 3.4106 |
Report data
This HTML file
