GENERAL INFO

Title: TS(A1-A2_I)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3990
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: -5001.62932792 Eh

Energy Value Units
HF -5001.6293279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0102 -4.5311 -1.7018 6.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9443 -276.7644 -298.5871 12.6496 -30.0287 6.8761

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