GENERAL INFO

Title: /AB-DB Quinolones - Ofloxacin -1 Quinolones - Ofloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500138
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H19FN3O4
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: -1262.50895420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.1167 10.4386 -1.9619 31.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.4576 -158.0833 -146.2630 20.1736 -5.7422 -1.4415

JOB |

Energies

Energy Value Units
SCF Done: -1262.50895420 Eh
Zero-point correction 0.357601 Eh
Thermal correction to Energy 0.379819 Eh
Thermal correction to Enthalpy 0.380763 Eh
Thermal correction to Gibbs Free Energy 0.306102 Eh
Sum of electronic and zero-point Energies -1262.151353 Eh
Sum of electronic and thermal Energies -1262.129135 Eh
Sum of electronic and thermal Enthalpies -1262.128191 Eh
Sum of electronic and thermal Free Energies -1262.202852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.1167 10.4386 -1.9619 31.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.4576 -158.0833 -146.2630 20.1737 -5.7422 -1.4415

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