GENERAL INFO

Title: dsty-aaca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308041
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: -775.781763313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 1.6536 1.6805 2.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2787 -85.2920 -82.8463 6.6545 -4.8140 4.5857

Report data Creative Commons License
This HTML file Creative Commons License