GENERAL INFO
| Title: | cu3-nh |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65994 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C16H16CuN3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2575.00910032 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2575.0091003 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2610 | 0.2551 | -1.5041 | 7.4195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.1646 | -142.0530 | -133.7906 | 29.2499 | -3.1291 | -7.2702 |
Report data
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