GENERAL INFO

Title: 61__f_quinoline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477758
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: -626.645088283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6520 3.5587 -0.5259 12.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5818 -80.1415 -84.4626 -7.9520 1.8137 1.6931

JOB |

Energies

Energy Value Units
SCF Done: -626.645088283 Eh
Zero-point correction 0.143653 Eh
Thermal correction to Energy 0.153618 Eh
Thermal correction to Enthalpy 0.154562 Eh
Thermal correction to Gibbs Free Energy 0.107650 Eh
Sum of electronic and zero-point Energies -626.501435 Eh
Sum of electronic and thermal Energies -626.491470 Eh
Sum of electronic and thermal Enthalpies -626.490526 Eh
Sum of electronic and thermal Free Energies -626.537439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6520 3.5587 -0.5259 12.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5818 -80.1415 -84.4626 -7.9520 1.8137 1.6931

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