GENERAL INFO
| Title: | I2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446513 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover |
| Formula: | C27H36CuFN2 |
| 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 | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2901.15727001 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2901.15727 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0433 | 1.8147 | 6.5335 | 9.7769 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.7118 | -176.9178 | -223.4369 | -3.2971 | -24.1291 | -7.4817 |
Report data
This HTML file
