GENERAL INFO
| Title: | 3_H2O_CH3CN_P1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5119 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Borowski, Tomasz |
| Formula: | C27H23ClCuN3O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3684.46376162 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3684.4637616 | Eh |
Spin
S^2
S**2 before annihilation = 0.7525Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.7165 | 2.8400 | 2.7468 | 11.4216 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.1098 | -154.7724 | -208.4811 | 8.5752 | 11.8356 | -0.9383 |
Report data
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