GENERAL INFO

Title: /AB-DB Quinolones - Danofloxacin 0 Quinolones - Danofloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500171
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H20FN3O3
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: -1225.81435868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.5076 11.3557 -0.5366 55.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7449 -149.4305 -138.6237 7.9600 -29.6569 2.0029

JOB |

Energies

Energy Value Units
SCF Done: -1225.81435868 Eh
Zero-point correction 0.373592 Eh
Thermal correction to Energy 0.395380 Eh
Thermal correction to Enthalpy 0.396324 Eh
Thermal correction to Gibbs Free Energy 0.321629 Eh
Sum of electronic and zero-point Energies -1225.440767 Eh
Sum of electronic and thermal Energies -1225.418979 Eh
Sum of electronic and thermal Enthalpies -1225.418035 Eh
Sum of electronic and thermal Free Energies -1225.492729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.5077 11.3557 -0.5366 55.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7450 -149.4306 -138.6237 7.9599 -29.6570 2.0029

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