GENERAL INFO
| Title: | 3_Cl_H2O_P2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5107 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Borowski, Tomasz |
| Formula: | C25H20Cl2CuN2O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -4012.07165826 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4012.0716583 | Eh |
Spin
S^2
S**2 before annihilation = 0.7531Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2188 | 9.6554 | -3.9985 | 11.2700 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.1328 | -186.8008 | -245.8635 | -8.8964 | 30.6243 | 16.9688 |
Report data
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