GENERAL INFO
| Title: | 2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97652 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H9Br |
| 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: | -765.438440855 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -765.4384409 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2101 | 2.4640 | -1.0825 | 3.4825 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.3933 | -72.1991 | -67.4906 | -2.8077 | 1.3991 | -0.5160 |
Report data
This HTML file
