GENERAL INFO
| Title: | /cycle/SET/large_basis I4_nuclei |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493168 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C20H13CuN2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2520.23588071 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2520.2358807 | Eh |
Spin
S^2
S**2 before annihilation = 0.7631Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.1334 | -7.2926 | -1.2786 | 17.7511 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 8.4862 | -74.2845 | -131.9889 | -1.2428 | 14.9989 | -4.1645 |
Report data
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