GENERAL INFO
| Title: | SP_ar2dmn2mln_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93341 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C21H24N4 |
| 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: | -1033.96822658 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1033.9682266 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.3941 | 4.4892 | 2.8661 | 7.5805 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.5972 | -109.3437 | -155.9802 | -15.8097 | -7.6842 | -1.7689 |
Report data
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