GENERAL INFO
| Title: | 2a_SP_toluene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478121 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C9H5F2N |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
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: | -600.635221529 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -600.6352215 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8791 | 0.4444 | -0.6687 | 4.9447 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.1943 | -61.5704 | -69.5453 | 9.9916 | -1.5083 | -1.4715 |
Report data
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