GENERAL INFO

Title: 87__f_biphenylene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477858
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BF2N
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: -821.194013293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1302 2.3126 0.0218 12.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4740 -100.7393 -107.1344 26.0722 -2.7048 0.7682

JOB |

Energies

Energy Value Units
SCF Done: -821.194013293 Eh
Zero-point correction 0.255110 Eh
Thermal correction to Energy 0.270631 Eh
Thermal correction to Enthalpy 0.271576 Eh
Thermal correction to Gibbs Free Energy 0.212330 Eh
Sum of electronic and zero-point Energies -820.938904 Eh
Sum of electronic and thermal Energies -820.923382 Eh
Sum of electronic and thermal Enthalpies -820.922438 Eh
Sum of electronic and thermal Free Energies -820.981683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1302 2.3126 0.0218 12.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4740 -100.7393 -107.1344 26.0722 -2.7048 0.7682

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