GENERAL INFO
| Title: | /Retention i5-Cl-trans-s-1-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42509 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C45H44ClCuN10O3S |
| 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: | -3569.84608281 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3569.8460828 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.7058 | -8.3661 | -1.5650 | 10.2468 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -342.2995 | -391.2196 | -299.1988 | -26.4989 | 45.6141 | -1.3142 |
Report data
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