GENERAL INFO

Title: /AB-DB Quinolones - Finafloxacin 0 Quinolones - Finafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500182
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H19FN4O4
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: -1393.25827454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
56.2633 10.3469 -10.6201 58.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0438 -178.5895 -156.4311 -22.9265 -16.2641 -5.7155

JOB |

Energies

Energy Value Units
SCF Done: -1393.25827454 Eh
Zero-point correction 0.377977 Eh
Thermal correction to Energy 0.402434 Eh
Thermal correction to Enthalpy 0.403378 Eh
Thermal correction to Gibbs Free Energy 0.322052 Eh
Sum of electronic and zero-point Energies -1392.880298 Eh
Sum of electronic and thermal Energies -1392.855841 Eh
Sum of electronic and thermal Enthalpies -1392.854896 Eh
Sum of electronic and thermal Free Energies -1392.936222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
56.2633 10.3469 -10.6201 58.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0438 -178.5894 -156.4311 -22.9265 -16.2641 -5.7155

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