GENERAL INFO

Title: 87__f_biphenylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477524
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H12BF2N
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: -820.014590598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3668 1.7937 -1.0528 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1588 -82.9643 -95.7442 -4.1037 -7.4629 5.2071

JOB |

Energies

Energy Value Units
SCF Done: -820.014590598 Eh
Zero-point correction 0.232424 Eh
Thermal correction to Energy 0.247726 Eh
Thermal correction to Enthalpy 0.248671 Eh
Thermal correction to Gibbs Free Energy 0.189652 Eh
Sum of electronic and zero-point Energies -819.782166 Eh
Sum of electronic and thermal Energies -819.766864 Eh
Sum of electronic and thermal Enthalpies -819.765920 Eh
Sum of electronic and thermal Free Energies -819.824938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3668 1.7937 -1.0528 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1588 -82.9643 -95.7442 -4.1037 -7.4629 5.2071

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