GENERAL INFO

Title: 89__ph_biphenylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477583
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H22BN
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: -1083.46365489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 0.0479 2.4389 2.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0918 -148.0789 -141.3653 -5.8060 3.4558 7.4136

JOB |

Energies

Energy Value Units
SCF Done: -1083.46365489 Eh
Zero-point correction 0.410121 Eh
Thermal correction to Energy 0.433301 Eh
Thermal correction to Enthalpy 0.434246 Eh
Thermal correction to Gibbs Free Energy 0.356584 Eh
Sum of electronic and zero-point Energies -1083.053534 Eh
Sum of electronic and thermal Energies -1083.030353 Eh
Sum of electronic and thermal Enthalpies -1083.029409 Eh
Sum of electronic and thermal Free Energies -1083.107071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 0.0479 2.4389 2.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0918 -148.0789 -141.3653 -5.8060 3.4558 7.4136

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