GENERAL INFO

Title: 110__cf3_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477722
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H13BF6NO
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: -1371.55585227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9734 -2.4730 0.3117 12.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2709 -140.9917 -162.6456 -0.2432 0.2507 -4.1991

JOB |

Energies

Energy Value Units
SCF Done: -1371.55585227 Eh
Zero-point correction 0.271253 Eh
Thermal correction to Energy 0.292589 Eh
Thermal correction to Enthalpy 0.293533 Eh
Thermal correction to Gibbs Free Energy 0.221192 Eh
Sum of electronic and zero-point Energies -1371.284599 Eh
Sum of electronic and thermal Energies -1371.263264 Eh
Sum of electronic and thermal Enthalpies -1371.262320 Eh
Sum of electronic and thermal Free Energies -1371.334660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9734 -2.4730 0.3117 12.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2709 -140.9917 -162.6456 -0.2432 0.2507 -4.1991

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