GENERAL INFO

Title: 105__f_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477861
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BF2NO
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: -896.461221273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7767 2.5910 0.3648 21.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7509 -103.5592 -112.2989 -43.1613 0.5383 -1.4731

JOB |

Energies

Energy Value Units
SCF Done: -896.461221273 Eh
Zero-point correction 0.261617 Eh
Thermal correction to Energy 0.277752 Eh
Thermal correction to Enthalpy 0.278696 Eh
Thermal correction to Gibbs Free Energy 0.217720 Eh
Sum of electronic and zero-point Energies -896.199605 Eh
Sum of electronic and thermal Energies -896.183470 Eh
Sum of electronic and thermal Enthalpies -896.182526 Eh
Sum of electronic and thermal Free Energies -896.243501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7767 2.5910 0.3648 21.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7509 -103.5591 -112.2989 -43.1613 0.5383 -1.4731

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