GENERAL INFO

Title: /AB-DB Quinolones - Enoxacin -1 Quinolones - Enoxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500014
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H16FN4O3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.93085430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.9934 -7.3371 0.9200 29.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9907 -140.2916 -130.4330 -16.8499 -13.5505 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -1125.93085430 Eh
Zero-point correction 0.306925 Eh
Thermal correction to Energy 0.326849 Eh
Thermal correction to Enthalpy 0.327793 Eh
Thermal correction to Gibbs Free Energy 0.257242 Eh
Sum of electronic and zero-point Energies -1125.623929 Eh
Sum of electronic and thermal Energies -1125.604005 Eh
Sum of electronic and thermal Enthalpies -1125.603061 Eh
Sum of electronic and thermal Free Energies -1125.673612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.9934 -7.3370 0.9200 29.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9906 -140.2915 -130.4330 -16.8498 -13.5505 -0.0320

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