GENERAL INFO
| Title: | Br_MECP_c1_c2_T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19896 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 26 H 21 B 1 Br 9 Cu 1 F 1 N 7 O 2 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -25424.0309685 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -25424.0309685 | Eh |
Spin
S^2
S**2 before annihilation = 2.0094Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1508 | 0.5302 | 1.4911 | 3.5259 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -399.9734 | -388.3061 | -410.5078 | 15.1070 | -13.3810 | -0.7295 |
Report data
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