GENERAL INFO
| Title: | /Cl_system/SP TS45-Cl-t-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42545 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42ClCuN10O3S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -3530.46178495 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3530.461785 | Eh |
Spin
S^2
S**2 before annihilation = 2.0266Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.4969 | -0.1819 | 1.2201 | 16.5429 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -372.1882 | -393.6955 | -309.2016 | 14.7558 | 65.3322 | -21.8255 |
Report data
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