GENERAL INFO

Title: 110__cf3_dibenzofuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477500
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H12BF6NO
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: -1370.79312554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3462 3.1142 -4.4974 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2093 -120.9739 -142.2946 -4.4350 -16.8279 3.5984

JOB |

Energies

Energy Value Units
SCF Done: -1370.79312554 Eh
Zero-point correction 0.262119 Eh
Thermal correction to Energy 0.283807 Eh
Thermal correction to Enthalpy 0.284752 Eh
Thermal correction to Gibbs Free Energy 0.210208 Eh
Sum of electronic and zero-point Energies -1370.531007 Eh
Sum of electronic and thermal Energies -1370.509318 Eh
Sum of electronic and thermal Enthalpies -1370.508374 Eh
Sum of electronic and thermal Free Energies -1370.582918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3462 3.1142 -4.4974 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2093 -120.9739 -142.2946 -4.4350 -16.8279 3.5984

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