GENERAL INFO
| Title: | /cycle/DMF/large_basis XAT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493193 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C30H25BrCuN3O |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - 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: | -5613.14017091 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5613.1401709 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1955 | -8.6434 | 0.5306 | 8.7418 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.8588 | -191.7098 | -173.2841 | 24.9971 | -14.4484 | 43.6271 |
Report data
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