GENERAL INFO
| Title: | TAMOF-aniline |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26151 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C63H67Cu3N37O12 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
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: | -10287.4824439 | Eh |
Spin
S^2
S**2 before annihilation = 3.7568Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7547 | -29.4862 | 113.0261 | 116.8414 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -515.0501 | 358.5685 | -4386.5801 | 648.6456 | -2178.9747 | -1517.9641 |
Report data
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