GENERAL INFO

Title: cat9_TS4antireA_sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20014
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C43H43N3O5S
Calculation type: Single point Structure
Method(s): RB97D

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 CycloHexanone
Eps= 15.619000
Eps(inf)= 2.104530

JOB |

Energies

Energy Value Units
SCF Done: -2601.66394332 Eh

Energy Value Units
HF -2601.6639433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6824 2.3780 -0.2302 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2843 -324.6922 -319.3001 -16.0435 -33.1601 17.6171

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