GENERAL INFO
| Title: | /Cl_system/SP i2-Cl-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42555 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C29H27ClCuN9O |
| 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: | -2346.29116001 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2346.29116 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -18.8260 | -7.0607 | -0.2555 | 20.1081 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -349.5934 | -201.5425 | -196.0664 | 10.4941 | 36.7681 | -18.2689 |
Report data
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