GENERAL INFO

Title: 63__cl_quinoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477845
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BCl2N
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: -1347.84833837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2006 -0.5924 -0.7540 14.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5107 -75.6430 -96.2429 -8.2189 -0.8897 6.2501

JOB |

Energies

Energy Value Units
SCF Done: -1347.84833837 Eh
Zero-point correction 0.156056 Eh
Thermal correction to Energy 0.166837 Eh
Thermal correction to Enthalpy 0.167781 Eh
Thermal correction to Gibbs Free Energy 0.118202 Eh
Sum of electronic and zero-point Energies -1347.692283 Eh
Sum of electronic and thermal Energies -1347.681501 Eh
Sum of electronic and thermal Enthalpies -1347.680557 Eh
Sum of electronic and thermal Free Energies -1347.730136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2006 -0.5924 -0.7540 14.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5107 -75.6430 -96.2429 -8.2189 -0.8897 6.2501

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