GENERAL INFO

Title: 61__f_quinoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477870
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BF2N
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: -627.140429872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4788 0.2686 -0.3041 12.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9166 -59.5553 -79.9138 -11.0417 3.3556 -1.1130

JOB |

Energies

Energy Value Units
SCF Done: -627.140429872 Eh
Zero-point correction 0.158064 Eh
Thermal correction to Energy 0.168095 Eh
Thermal correction to Enthalpy 0.169039 Eh
Thermal correction to Gibbs Free Energy 0.121482 Eh
Sum of electronic and zero-point Energies -626.982366 Eh
Sum of electronic and thermal Energies -626.972335 Eh
Sum of electronic and thermal Enthalpies -626.971391 Eh
Sum of electronic and thermal Free Energies -627.018947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4788 0.2686 -0.3041 12.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9166 -59.5553 -79.9138 -11.0417 3.3556 -1.1130

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