GENERAL INFO
| Title: | /cycle/large_basis I6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493157 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C20H13BrCuN2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -5094.64643761 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5094.6464376 | Eh |
Spin
S^2
S**2 before annihilation = 0.7543Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.0337 | -14.8840 | -1.9786 | 15.5474 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.4422 | -145.6391 | -129.7861 | 10.7597 | 23.9354 | 23.6692 |
Report data
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