GENERAL INFO

Title: 86__cl_biphenylene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477949
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BCl2N
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: -1541.86235151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3059 2.7478 -0.5866 7.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9455 -117.6660 -126.9718 18.2313 0.7475 1.8375

JOB |

Energies

Energy Value Units
SCF Done: -1541.86235151 Eh
Zero-point correction 0.244746 Eh
Thermal correction to Energy 0.260850 Eh
Thermal correction to Enthalpy 0.261794 Eh
Thermal correction to Gibbs Free Energy 0.200863 Eh
Sum of electronic and zero-point Energies -1541.617606 Eh
Sum of electronic and thermal Energies -1541.601502 Eh
Sum of electronic and thermal Enthalpies -1541.600557 Eh
Sum of electronic and thermal Free Energies -1541.661489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3059 2.7478 -0.5866 7.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9455 -117.6660 -126.9718 18.2313 0.7475 1.8375

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