GENERAL INFO
| Title: | SP_nadmf6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92841 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C18H42N6O6Na |
| 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: | -1653.15782680 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1653.1578268 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5602 | 6.1702 | 6.3629 | 8.8810 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -171.0475 | -118.1972 | -108.4095 | -4.5781 | -7.8830 | -56.7682 |
Report data
This HTML file
