GENERAL INFO
| Title: | /cycle/large_basis I3_new |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501086 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Heras Domingo, Javier: Jesus, Jover |
| Formula: | C21H14BrCs2CuN2O3 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5399.71884816 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5399.7188482 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.0067 | -2.2667 | -1.3655 | 10.3507 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -327.0729 | -162.5884 | -196.7589 | -18.7721 | 16.1573 | 6.2636 |
Report data
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