GENERAL INFO
| Title: | /Cl_system/SP TS45-Cl-s-c-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42546 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42ClCuN10O3S |
| 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: | -3530.44369521 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3530.4436952 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.1876 | -1.7006 | -2.6466 | 17.4732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -425.0798 | -364.3153 | -303.7827 | 30.4650 | 1.1996 | -26.9931 |
Report data
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