GENERAL INFO
| Title: | TSS(A3A4)yne_(intoRh-Csp2) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3981 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C43H53BrN3O10RhS2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6067.93825616 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6067.9382562 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4956 | 2.7060 | 7.0027 | 8.2813 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -363.8887 | -334.0783 | -399.6103 | 28.1253 | 56.3006 | 4.6516 |
Report data
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