GENERAL INFO

Title: 61__f_quinoline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477982
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BF2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -627.109937552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 8.3658 -0.1520 8.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5291 -63.7624 -82.2454 -13.2579 1.0600 -0.7069

JOB |

Energies

Energy Value Units
SCF Done: -627.109937552 Eh
Zero-point correction 0.152219 Eh
Thermal correction to Energy 0.161159 Eh
Thermal correction to Enthalpy 0.162103 Eh
Thermal correction to Gibbs Free Energy 0.117734 Eh
Sum of electronic and zero-point Energies -626.957719 Eh
Sum of electronic and thermal Energies -626.948779 Eh
Sum of electronic and thermal Enthalpies -626.947835 Eh
Sum of electronic and thermal Free Energies -626.992204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 8.3658 -0.1520 8.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5291 -63.7624 -82.2454 -13.2579 1.0600 -0.7069

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