GENERAL INFO

Title: 61__f_quinoline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477648
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H7BF2N
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: -626.378941531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6837 -1.2776 0.3778 6.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3009 -43.4517 -72.1802 -7.0415 0.8851 -2.1725

JOB |

Energies

Energy Value Units
SCF Done: -626.378941531 Eh
Zero-point correction 0.151097 Eh
Thermal correction to Energy 0.160761 Eh
Thermal correction to Enthalpy 0.161705 Eh
Thermal correction to Gibbs Free Energy 0.115448 Eh
Sum of electronic and zero-point Energies -626.227845 Eh
Sum of electronic and thermal Energies -626.218180 Eh
Sum of electronic and thermal Enthalpies -626.217236 Eh
Sum of electronic and thermal Free Energies -626.263493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6837 -1.2776 0.3778 6.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3009 -43.4517 -72.1802 -7.0415 0.8851 -2.1725

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