GENERAL INFO
| Title: | /water/complexes aq-fenilomecunh33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14215 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 7 H 16 Cu 1 N 3 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
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: | -713.147430610 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -713.1474306 | Eh |
Spin
S^2
S**2 before annihilation = 0.7533Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.9416 | 1.9264 | 1.7802 | 15.1701 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.7028 | -57.2454 | -71.2577 | -6.7639 | -6.3129 | -3.0024 |
Report data
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