GENERAL INFO
| Title: | /cycle/large_basis I2_new |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501085 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Heras Domingo, Javier: Jesus, Jover |
| Formula: | C13H8BrCs2CuN2O3 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - 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: | -5091.18452553 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5091.1845255 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.6101 | 0.2212 | 3.1907 | 7.3432 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.3053 | -195.2746 | -144.9810 | -33.7092 | -19.6932 | 5.9116 |
Report data
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