GENERAL INFO

Title: 61__f_quinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477536
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H6BF2N
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: -625.956817012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 4.7141 0.2574 5.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3318 -59.2177 -74.6126 -8.2432 -1.9990 -0.6100

JOB |

Energies

Energy Value Units
SCF Done: -625.956817012 Eh
Zero-point correction 0.136425 Eh
Thermal correction to Energy 0.146150 Eh
Thermal correction to Enthalpy 0.147095 Eh
Thermal correction to Gibbs Free Energy 0.099669 Eh
Sum of electronic and zero-point Energies -625.820392 Eh
Sum of electronic and thermal Energies -625.810667 Eh
Sum of electronic and thermal Enthalpies -625.809722 Eh
Sum of electronic and thermal Free Energies -625.857148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 4.7141 0.2574 5.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3318 -59.2177 -74.6126 -8.2432 -1.9990 -0.6100

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