GENERAL INFO
| Title: | /Cl_system/SP i1-Cl-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42556 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C37H35ClCuN9O |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2656.06074500 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2656.060745 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.9989 | -14.5994 | -3.5126 | 19.2212 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -309.4849 | -258.3287 | -233.9179 | -11.6287 | 20.6328 | -13.1400 |
Report data
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