GENERAL INFO

Title: 110__cf3_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477946
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H14BF6NO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1371.93303531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5586 4.7198 1.2805 11.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9020 -145.9855 -152.2862 -26.2519 4.7883 3.0625

JOB |

Energies

Energy Value Units
SCF Done: -1371.93303531 Eh
Zero-point correction 0.276479 Eh
Thermal correction to Energy 0.297788 Eh
Thermal correction to Enthalpy 0.298732 Eh
Thermal correction to Gibbs Free Energy 0.226160 Eh
Sum of electronic and zero-point Energies -1371.656557 Eh
Sum of electronic and thermal Energies -1371.635247 Eh
Sum of electronic and thermal Enthalpies -1371.634303 Eh
Sum of electronic and thermal Free Energies -1371.706876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5586 4.7198 1.2805 11.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9020 -145.9855 -152.2862 -26.2519 4.7883 3.0625

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