GENERAL INFO
| Title: | SP_nacndmf4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92849 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C13H28N5O4Na |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1249.13991871 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1249.1399187 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.8216 | 12.6256 | -14.3519 | 23.5885 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.3940 | -105.2250 | -146.5850 | 25.5586 | -19.9294 | 13.9931 |
Report data
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