GENERAL INFO

Title: /AB-DB Quinolones - Halquinol 0 Quinolones - Halquinol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500626
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H6ClNO
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
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: -936.760868134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0341 -1.0626 0.0000 1.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7654 -111.9094 -77.1985 -13.9496 24.2373 -24.9040

JOB |

Energies

Energy Value Units
SCF Done: -936.760868134 Eh
Zero-point correction 0.130551 Eh
Thermal correction to Energy 0.139629 Eh
Thermal correction to Enthalpy 0.140573 Eh
Thermal correction to Gibbs Free Energy 0.095945 Eh
Sum of electronic and zero-point Energies -936.630317 Eh
Sum of electronic and thermal Energies -936.621239 Eh
Sum of electronic and thermal Enthalpies -936.620295 Eh
Sum of electronic and thermal Free Energies -936.664923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0341 -1.0626 0.0000 1.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7656 -111.9093 -77.1985 -13.9497 24.2372 -24.9040

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