GENERAL INFO
| Title: | /cycle/DMF/large_basis I4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493195 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C20H13CuN2 |
| 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: | -2520.44274541 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2520.4427454 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.9200 | -7.7390 | 1.8338 | 15.1717 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.0837 | -93.6754 | -140.6790 | 19.2403 | -9.1925 | -1.5649 |
Report data
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