GENERAL INFO

Title: 108__cl_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477616
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H13BCl2NO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1616.41387515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3623 -5.6943 0.6158 11.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3352 -68.4781 -119.5937 -23.8810 1.7918 -1.1464

JOB |

Energies

Energy Value Units
SCF Done: -1616.41387515 Eh
Zero-point correction 0.252207 Eh
Thermal correction to Energy 0.268336 Eh
Thermal correction to Enthalpy 0.269280 Eh
Thermal correction to Gibbs Free Energy 0.207972 Eh
Sum of electronic and zero-point Energies -1616.161669 Eh
Sum of electronic and thermal Energies -1616.145539 Eh
Sum of electronic and thermal Enthalpies -1616.144595 Eh
Sum of electronic and thermal Free Energies -1616.205903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3623 -5.6943 0.6158 11.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3352 -68.4780 -119.5937 -23.8810 1.7919 -1.1464

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