GENERAL INFO
| Title: | /pNMe2_Bpin/pNO2_PhI/large_basis_sets OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42931 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C26H22CuIN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1867.01024210 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1867.0124216 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.6756 | -7.7980 | -14.4047 | 19.5518 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -173.4391 | -233.1700 | -239.1658 | -10.8959 | 4.3238 | -20.6108 |
Report data
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