GENERAL INFO

Title: cat5_TS4antireA_sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19998
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C46H43N3O5S
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: -2715.90755082 Eh

Energy Value Units
HF -2715.9075508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0646 2.0036 -0.6987 2.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9817 -334.8523 -335.2987 -17.7885 -28.3229 23.1983

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