GENERAL INFO
| Title: | /Cl_system/SP TS34-Cl-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42547 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C42H39ClCuIN10O3S |
| 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: | -3463.80939268 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3463.8093927 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.5148 | -23.0498 | -9.8617 | 27.5887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -364.3473 | -403.4214 | -302.3888 | -28.9892 | 0.1131 | -14.1599 |
Report data
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