GENERAL INFO

Title: 110__cf3_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477612
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: -1371.20780902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5321 -5.7865 0.9428 15.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0140 -78.2998 -137.9173 -22.9985 3.3998 -4.0070

JOB |

Energies

Energy Value Units
SCF Done: -1371.20780902 Eh
Zero-point correction 0.278517 Eh
Thermal correction to Energy 0.299944 Eh
Thermal correction to Enthalpy 0.300889 Eh
Thermal correction to Gibbs Free Energy 0.227351 Eh
Sum of electronic and zero-point Energies -1370.929292 Eh
Sum of electronic and thermal Energies -1370.907865 Eh
Sum of electronic and thermal Enthalpies -1370.906920 Eh
Sum of electronic and thermal Free Energies -1370.980458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5321 -5.7865 0.9428 15.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0140 -78.2998 -137.9173 -22.9985 3.3998 -4.0070

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