GENERAL INFO

Title: TS(A1_PP_2B-A2)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4020
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C37H47BrN3O6RhS2
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: -5534.74520014 Eh

Energy Value Units
HF -5534.7452001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6827 -9.6994 -0.8346 10.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.1111 -323.1317 -338.3332 -12.8233 -12.8472 -9.1273

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