GENERAL INFO

Title: 86__cl_biphenylene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477615
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H13BCl2N
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: -1541.12089655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7835 -4.6119 -0.3886 8.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4373 -70.5417 -114.9875 15.2577 -0.8274 0.5504

JOB |

Energies

Energy Value Units
SCF Done: -1541.12089655 Eh
Zero-point correction 0.245764 Eh
Thermal correction to Energy 0.261325 Eh
Thermal correction to Enthalpy 0.262269 Eh
Thermal correction to Gibbs Free Energy 0.202581 Eh
Sum of electronic and zero-point Energies -1540.875132 Eh
Sum of electronic and thermal Energies -1540.859572 Eh
Sum of electronic and thermal Enthalpies -1540.858628 Eh
Sum of electronic and thermal Free Energies -1540.918316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7835 -4.6119 -0.3886 8.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4373 -70.5417 -114.9875 15.2576 -0.8274 0.5504

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