GENERAL INFO
| Title: | /cycle/large_basis XAT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493149 |
| 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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5613.13455594 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5613.1345559 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2688 | -8.1744 | -0.8615 | 8.5270 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.7560 | -205.2491 | -204.6259 | 17.5156 | 14.5754 | 31.1314 |
Report data
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