GENERAL INFO

Title: 84__me_biphenylene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477782
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H19BN
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: -700.714089356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4729 -7.4214 -6.7598 13.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4654 -133.5551 -135.2885 -15.4418 -16.6574 -0.1502

JOB |

Energies

Energy Value Units
SCF Done: -700.714089356 Eh
Zero-point correction 0.308570 Eh
Thermal correction to Energy 0.325414 Eh
Thermal correction to Enthalpy 0.326358 Eh
Thermal correction to Gibbs Free Energy 0.265576 Eh
Sum of electronic and zero-point Energies -700.405519 Eh
Sum of electronic and thermal Energies -700.388675 Eh
Sum of electronic and thermal Enthalpies -700.387731 Eh
Sum of electronic and thermal Free Energies -700.448513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4729 -7.4214 -6.7598 13.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4654 -133.5552 -135.2885 -15.4418 -16.6574 -0.1502

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