GENERAL INFO

Title: 83__tbu_biphenylene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477924
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H32BN
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: -937.074175550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2731 -5.8991 -0.0260 10.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8889 -126.8702 -161.3460 -13.6607 0.0196 -0.5884

JOB |

Energies

Energy Value Units
SCF Done: -937.074175550 Eh
Zero-point correction 0.493102 Eh
Thermal correction to Energy 0.517822 Eh
Thermal correction to Enthalpy 0.518766 Eh
Thermal correction to Gibbs Free Energy 0.440607 Eh
Sum of electronic and zero-point Energies -936.581074 Eh
Sum of electronic and thermal Energies -936.556353 Eh
Sum of electronic and thermal Enthalpies -936.555409 Eh
Sum of electronic and thermal Free Energies -936.633568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2731 -5.8991 -0.0260 10.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8889 -126.8702 -161.3460 -13.6607 0.0196 -0.5884

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