GENERAL INFO

Title: 87__f_biphenylene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477970
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BF2N
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: -821.166603367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0108 1.5652 -0.7226 7.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9417 -97.7349 -109.7791 16.7198 1.6368 2.0171

JOB |

Energies

Energy Value Units
SCF Done: -821.166603367 Eh
Zero-point correction 0.247979 Eh
Thermal correction to Energy 0.263458 Eh
Thermal correction to Enthalpy 0.264403 Eh
Thermal correction to Gibbs Free Energy 0.204737 Eh
Sum of electronic and zero-point Energies -820.918624 Eh
Sum of electronic and thermal Energies -820.903145 Eh
Sum of electronic and thermal Enthalpies -820.902201 Eh
Sum of electronic and thermal Free Energies -820.961866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0108 1.5652 -0.7226 7.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9417 -97.7349 -109.7791 16.7198 1.6368 2.0171

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