GENERAL INFO
| Title: | SP_ar3no2obn_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93161 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C28H24N2O5 |
| 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 | UFF |
| Solvent | PMMA |
| Eps= 3.900000 | |
| Eps(inf)= 2.222000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1567.35643220 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1567.3564322 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9130 | 2.7886 | -5.2657 | 6.2581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -245.9249 | -223.7288 | -205.3928 | 43.6895 | 6.8199 | 11.7490 |
Report data
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