GENERAL INFO
| Title: | SP_ar3m2obn_MeProp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93178 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C36H40N2O3 |
| 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 | MethylPropanoate |
| Eps= 6.077700 | |
| Eps(inf)= 1.897506 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1731.60456763 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1731.6045676 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4347 | 0.2563 | 0.4129 | 0.6520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -249.2933 | -232.6917 | -236.0410 | 3.4267 | 4.1182 | 9.4004 |
Report data
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