GENERAL INFO
| Title: | Ms_TS_c2p_c3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19874 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 26 H 38 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: | -2267.03846893 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2267.0384689 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0939 | -6.9903 | -0.6487 | 7.6718 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -239.5140 | -237.6520 | -232.5169 | 37.0617 | -4.4889 | -11.5704 |
Report data
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