GENERAL INFO
| Title: | SP_cndmf |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92882 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C4H7N2O |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -341.438700950 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -341.4387009 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4051 | -13.6806 | 1.0504 | 14.7472 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.3193 | -92.1978 | -48.5775 | -7.4723 | 2.1830 | 3.1126 |
Report data
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