GENERAL INFO

Title: 108__cl_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477838
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BCl2NO
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1617.17664772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0591 -6.8126 1.7141 23.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6014 -88.6803 -130.6974 -22.8165 -0.2095 -5.4883

JOB |

Energies

Energy Value Units
SCF Done: -1617.17664772 Eh
Zero-point correction 0.259684 Eh
Thermal correction to Energy 0.276560 Eh
Thermal correction to Enthalpy 0.277504 Eh
Thermal correction to Gibbs Free Energy 0.214086 Eh
Sum of electronic and zero-point Energies -1616.916964 Eh
Sum of electronic and thermal Energies -1616.900088 Eh
Sum of electronic and thermal Enthalpies -1616.899143 Eh
Sum of electronic and thermal Free Energies -1616.962562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0591 -6.8126 1.7141 23.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6014 -88.6803 -130.6974 -22.8165 -0.2095 -5.4883

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