GENERAL INFO

Title: 105__f_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477639
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: -895.728134391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6421 -1.9168 0.3070 10.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6944 -76.6329 -103.2662 -26.2593 -0.1962 0.8176

JOB |

Energies

Energy Value Units
SCF Done: -895.728134391 Eh
Zero-point correction 0.254319 Eh
Thermal correction to Energy 0.270166 Eh
Thermal correction to Enthalpy 0.271110 Eh
Thermal correction to Gibbs Free Energy 0.210437 Eh
Sum of electronic and zero-point Energies -895.473815 Eh
Sum of electronic and thermal Energies -895.457969 Eh
Sum of electronic and thermal Enthalpies -895.457025 Eh
Sum of electronic and thermal Free Energies -895.517698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6421 -1.9168 0.3070 10.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6944 -76.6329 -103.2662 -26.2593 -0.1962 0.8176

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