GENERAL INFO

Title: 84__me_biphenylene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478006
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H20BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -701.206009229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 1.3008 0.2408 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1294 -91.9251 -99.9253 -3.3304 0.1010 4.3675

JOB |

Energies

Energy Value Units
SCF Done: -701.206009228 Eh
Zero-point correction 0.312832 Eh
Thermal correction to Energy 0.331913 Eh
Thermal correction to Enthalpy 0.332857 Eh
Thermal correction to Gibbs Free Energy 0.266233 Eh
Sum of electronic and zero-point Energies -700.893177 Eh
Sum of electronic and thermal Energies -700.874096 Eh
Sum of electronic and thermal Enthalpies -700.873152 Eh
Sum of electronic and thermal Free Energies -700.939776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 1.3008 0.2408 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1294 -91.9251 -99.9253 -3.3304 0.1010 4.3675

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