GENERAL INFO
| Title: | /cycle/large_basis I4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493153 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C20H13CuN2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -2520.43259103 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2520.432591 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.7023 | -7.0397 | 1.7054 | 13.7626 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.2935 | -101.8648 | -141.5411 | 22.5983 | -9.1256 | -0.5145 |
Report data
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