GENERAL INFO
| Title: | /cm5 mCNPhI |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43299 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C7H4IN |
| 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: | -619.795611872 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -619.7956119 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6607 | 5.4201 | 0.7262 | 5.7151 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.7880 | -78.6213 | -76.3848 | -11.3257 | -1.7894 | -0.5585 |
Report data
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