GENERAL INFO
| Title: | 3_Cl |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5118 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Borowski, Tomasz |
| Formula: | C25H18Cl2CuN2O2 |
| 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: | -3785.18439671 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3785.1843967 | Eh |
Spin
S^2
S**2 before annihilation = 0.7535Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.6365 | -0.4456 | -7.2911 | 13.7392 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.5731 | -150.0605 | -226.4094 | -0.1939 | 1.7664 | -1.1534 |
Report data
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