GENERAL INFO

Title: dsty-bbac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308009
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C11H12F2O2
Calculation type: Single point Structure
Method(s): - Grimme-D3

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -775.776313949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2709 1.8827 -0.7529 6.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5239 -78.9482 -90.7648 -1.9802 5.5741 4.7750

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