GENERAL INFO

Title: TS(A1_1-A2_I)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3989
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C31H41BrN3O2RhS2
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: -5001.63930705 Eh

Energy Value Units
HF -5001.6393071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1987 -3.7577 1.4669 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3336 -233.8302 -295.0487 -22.3829 -26.3112 -3.7450

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