GENERAL INFO
| Title: | /cycle/large_basis I2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493150 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C13H8CsCuN2O3 |
| 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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2496.66920933 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2496.6692093 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.5188 | 4.1136 | 7.3297 | 11.9673 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.6627 | -110.6247 | -51.4620 | 13.6305 | 21.5514 | 8.8156 |
Report data
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