GENERAL INFO
| Title: | /cycle/DMF/large_basis SN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493197 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C30H25BrCuN3O |
| 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: | -5613.14488717 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5613.1448872 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.9128 | -9.6271 | 0.0225 | 22.1178 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -397.8558 | -223.1613 | -230.2132 | 71.6022 | 46.4855 | -49.0712 |
Report data
This HTML file
