GENERAL INFO
| Title: | /Cationic_system/SP i1-+-s-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42592 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C37H35CuN9O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2195.64442625 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2195.6444262 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3296 | -4.5464 | -5.1890 | 6.9068 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.5638 | -239.6060 | -213.4383 | 4.3493 | -18.2968 | -29.1483 |
Report data
This HTML file
