GENERAL INFO
| Title: | MECP_c4-c5-p_T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19856 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C33H44BCuFN7O2S |
| 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: | -2537.55243230 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2537.5524323 | Eh |
Spin
S^2
S**2 before annihilation = 2.0256Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1825 | -2.9494 | 2.6148 | 7.3321 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -235.9830 | -261.6075 | -257.2303 | 10.1468 | -9.8332 | -23.7320 |
Report data
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