GENERAL INFO

Title: 108__cl_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477726
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H13BCl2NO
Calculation type: Geometry optimization Structure
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1616.72181362 Eh
Zero-point correction 0.302938 Eh
Thermal correction to Energy 0.317962 Eh
Thermal correction to Enthalpy 0.318906 Eh
Thermal correction to Gibbs Free Energy 0.259994 Eh
Sum of electronic and zero-point Energies -1616.418876 Eh
Sum of electronic and thermal Energies -1616.403851 Eh
Sum of electronic and thermal Enthalpies -1616.402907 Eh
Sum of electronic and thermal Free Energies -1616.461819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7004 -0.7367 0.9744 15.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5864 -122.7507 -143.9088 -6.1941 -2.4124 -2.9683

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