GENERAL INFO
| Title: | MECP_c4_c5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19844 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 32 H 42 B 1 Cu 1 F 1 N 7 O 2 S 1 |
| 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: | -2498.22534238 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2498.2253424 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7379 | -3.1391 | -1.9395 | 5.2523 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -288.1526 | -264.6073 | -258.1560 | -20.1066 | 2.2677 | -11.7495 |
Report data
This HTML file
