GENERAL INFO

Title: /AB-DB Quinolones - Ofloxacin 0 Quinolones - Ofloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499938
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H20FN3O4
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: -1262.97238508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.0354 9.5788 -2.5449 55.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3426 -149.2300 -138.9208 20.9537 -3.2833 -1.0954

JOB |

Energies

Energy Value Units
SCF Done: -1262.97238508 Eh
Zero-point correction 0.373509 Eh
Thermal correction to Energy 0.395839 Eh
Thermal correction to Enthalpy 0.396783 Eh
Thermal correction to Gibbs Free Energy 0.321876 Eh
Sum of electronic and zero-point Energies -1262.598877 Eh
Sum of electronic and thermal Energies -1262.576546 Eh
Sum of electronic and thermal Enthalpies -1262.575602 Eh
Sum of electronic and thermal Free Energies -1262.650509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.0354 9.5788 -2.5449 55.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3426 -149.2300 -138.9208 20.9537 -3.2833 -1.0954

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