GENERAL INFO

Title: 105__f_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477749
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H13BF2NO
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: -896.003771373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4282 6.5154 0.6672 14.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9412 -127.8195 -122.2702 -29.1785 -2.6944 -2.7714

JOB |

Energies

Energy Value Units
SCF Done: -896.003771373 Eh
Zero-point correction 0.246711 Eh
Thermal correction to Energy 0.262463 Eh
Thermal correction to Enthalpy 0.263408 Eh
Thermal correction to Gibbs Free Energy 0.203972 Eh
Sum of electronic and zero-point Energies -895.757060 Eh
Sum of electronic and thermal Energies -895.741308 Eh
Sum of electronic and thermal Enthalpies -895.740364 Eh
Sum of electronic and thermal Free Energies -895.799799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4282 6.5154 0.6672 14.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9412 -127.8195 -122.2702 -29.1785 -2.6944 -2.7714

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