GENERAL INFO
| Title: | SP_ar2dmn2mln_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93342 |
| 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 | MethylButanoate |
| Eps= 5.560700 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1033.96995724 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1033.9699572 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4535 | 4.6182 | 2.9796 | 7.7425 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.3474 | -108.4018 | -155.9116 | -16.3482 | -7.9275 | -1.7437 |
Report data
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