GENERAL INFO

Title: 84__me_biphenylene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477672
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: -700.454278190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8711 21.3326 7.8477 23.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8729 19.3857 -62.6198 23.3264 11.2412 39.8512

JOB |

Energies

Energy Value Units
SCF Done: -700.454278190 Eh
Zero-point correction 0.317625 Eh
Thermal correction to Energy 0.334147 Eh
Thermal correction to Enthalpy 0.335091 Eh
Thermal correction to Gibbs Free Energy 0.274686 Eh
Sum of electronic and zero-point Energies -700.136653 Eh
Sum of electronic and thermal Energies -700.120131 Eh
Sum of electronic and thermal Enthalpies -700.119187 Eh
Sum of electronic and thermal Free Energies -700.179592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8711 21.3326 7.8477 23.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8729 19.3857 -62.6198 23.3264 11.2412 39.8513

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