GENERAL INFO

Title: 110__cf3_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477834
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H14BF6NO
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: -1372.00992457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1805 -9.8225 1.9524 23.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4331 -101.7119 -150.5089 -20.2675 6.9061 -11.7373

JOB |

Energies

Energy Value Units
SCF Done: -1372.00992457 Eh
Zero-point correction 0.286045 Eh
Thermal correction to Energy 0.307842 Eh
Thermal correction to Enthalpy 0.308786 Eh
Thermal correction to Gibbs Free Energy 0.234119 Eh
Sum of electronic and zero-point Energies -1371.723879 Eh
Sum of electronic and thermal Energies -1371.702082 Eh
Sum of electronic and thermal Enthalpies -1371.701138 Eh
Sum of electronic and thermal Free Energies -1371.775805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1805 -9.8225 1.9524 23.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4331 -101.7119 -150.5089 -20.2676 6.9061 -11.7373

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