GENERAL INFO

Title: 108__cl_dibenzofuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477504
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H12BCl2NO
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: -1615.99752405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 2.2678 -2.2650 3.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5062 -102.6278 -118.2073 -3.8455 -7.9800 5.7408

JOB |

Energies

Energy Value Units
SCF Done: -1615.99752405 Eh
Zero-point correction 0.235741 Eh
Thermal correction to Energy 0.252187 Eh
Thermal correction to Enthalpy 0.253131 Eh
Thermal correction to Gibbs Free Energy 0.190163 Eh
Sum of electronic and zero-point Energies -1615.761783 Eh
Sum of electronic and thermal Energies -1615.745337 Eh
Sum of electronic and thermal Enthalpies -1615.744393 Eh
Sum of electronic and thermal Free Energies -1615.807361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 2.2678 -2.2650 3.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5062 -102.6278 -118.2073 -3.8455 -7.9800 5.7408

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