GENERAL INFO
| Title: | /C6F5_Bpin/PhI/large_basis_sets OATS_trans |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53677 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C24H13CuF5IN2 |
| 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 | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2024.76266641 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2024.7626664 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.4105 | 1.5645 | -12.5018 | 15.7258 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.6556 | -205.6084 | -216.7636 | -3.9743 | 29.1060 | 29.2854 |
Report data
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