GENERAL INFO

Title: 86__cl_biphenylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477503
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H12BCl2N
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: -1540.70165775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 1.9977 -0.9965 2.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4222 -96.0586 -110.9808 -5.1132 -7.4553 5.9459

JOB |

Energies

Energy Value Units
SCF Done: -1540.70165775 Eh
Zero-point correction 0.229734 Eh
Thermal correction to Energy 0.245521 Eh
Thermal correction to Enthalpy 0.246465 Eh
Thermal correction to Gibbs Free Energy 0.185870 Eh
Sum of electronic and zero-point Energies -1540.471924 Eh
Sum of electronic and thermal Energies -1540.456137 Eh
Sum of electronic and thermal Enthalpies -1540.455193 Eh
Sum of electronic and thermal Free Energies -1540.515788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 1.9977 -0.9965 2.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4222 -96.0586 -110.9808 -5.1132 -7.4553 5.9459

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