GENERAL INFO

Title: 86__cl_biphenylene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477837
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BCl2N
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: -1541.90349665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3553 -2.8339 -0.6398 13.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4993 -94.7601 -125.3675 19.5531 -0.0838 2.4388

JOB |

Energies

Energy Value Units
SCF Done: -1541.90349665 Eh
Zero-point correction 0.253284 Eh
Thermal correction to Energy 0.269469 Eh
Thermal correction to Enthalpy 0.270413 Eh
Thermal correction to Gibbs Free Energy 0.209476 Eh
Sum of electronic and zero-point Energies -1541.650213 Eh
Sum of electronic and thermal Energies -1541.634028 Eh
Sum of electronic and thermal Enthalpies -1541.633084 Eh
Sum of electronic and thermal Free Energies -1541.694021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3553 -2.8339 -0.6398 13.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4993 -94.7601 -125.3675 19.5531 -0.0838 2.4388

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