GENERAL INFO
| Title: | /Cationic_system/SP TS34-+-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42581 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C42H39CuIN10O3S |
| 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: | -3003.38819637 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3003.3881964 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.7977 | -17.2901 | -8.1040 | 24.1577 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -230.7721 | -318.3315 | -269.8314 | -60.1998 | -23.7845 | -7.3827 |
Report data
This HTML file
