GENERAL INFO

Title: A3yne
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3982
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C43H53BrN3O10RhS2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

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: -6067.94859841 Eh

Energy Value Units
HF -6067.9485984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4567 -4.4048 -6.6315 9.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.1291 -336.8414 -398.0313 -24.6651 -58.5726 10.8245

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