GENERAL INFO

Title: dsty-bbab
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308010
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: -775.776217765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0575 2.6638 2.5732 5.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2599 -75.3933 -89.2054 -1.7414 -4.4440 -3.2276

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