GENERAL INFO
| Title: | /water/complexes aq-sime3conh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14126 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 24 Co 1 N 5 Si 1 |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -837.794277178 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -837.7942772 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.6431 | 0.0216 | -0.0307 | 10.6432 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.3463 | -48.3541 | -48.7533 | 0.3806 | 0.3352 | -0.1216 |
Report data
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