GENERAL INFO
| Title: | /water/complexes aq-ohconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14436 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 16 Co 1 N 5 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - 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: | -504.349172977 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -504.349173 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3035 | -2.9604 | 5.7795 | 6.5007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.7270 | -20.8393 | -33.0306 | -0.1006 | 0.6786 | 6.8671 |
Report data
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