GENERAL INFO

Title: 84__me_biphenylene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477894
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H20BN
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: -701.203160719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0499 10.4423 0.2621 10.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2403 -35.7212 -101.5297 2.1624 -7.9705 25.7188

JOB |

Energies

Energy Value Units
SCF Done: -701.203160719 Eh
Zero-point correction 0.322674 Eh
Thermal correction to Energy 0.339916 Eh
Thermal correction to Enthalpy 0.340860 Eh
Thermal correction to Gibbs Free Energy 0.278667 Eh
Sum of electronic and zero-point Energies -700.880486 Eh
Sum of electronic and thermal Energies -700.863245 Eh
Sum of electronic and thermal Enthalpies -700.862301 Eh
Sum of electronic and thermal Free Energies -700.924494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0499 10.4423 0.2621 10.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2403 -35.7212 -101.5297 2.1624 -7.9705 25.7188

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