GENERAL INFO
| Title: | MECP_c4-c5-p_S |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19855 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C33H44BCuFN7O2S |
| 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: | -2537.55048206 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2537.5504821 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.0246 | -1.1429 | -5.4633 | 6.8812 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -291.1667 | -266.3955 | -260.3753 | -24.3119 | 9.0055 | -5.3195 |
Report data
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