GENERAL INFO

Title: 87__f_biphenylene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477746
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H13BF2N
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: -820.705595506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9645 6.1414 -0.2743 10.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5141 -126.3020 -116.1354 22.1718 -1.1416 1.5370

JOB |

Energies

Energy Value Units
SCF Done: -820.705595506 Eh
Zero-point correction 0.240685 Eh
Thermal correction to Energy 0.255776 Eh
Thermal correction to Enthalpy 0.256720 Eh
Thermal correction to Gibbs Free Energy 0.199243 Eh
Sum of electronic and zero-point Energies -820.464911 Eh
Sum of electronic and thermal Energies -820.449820 Eh
Sum of electronic and thermal Enthalpies -820.448875 Eh
Sum of electronic and thermal Free Energies -820.506353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9645 6.1414 -0.2743 10.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5141 -126.3020 -116.1354 22.1718 -1.1416 1.5370

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