GENERAL INFO

Title: /AB-DB Quinolones - Gemifloxacin 0 Quinolones - Gemifloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500062
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H20FN5O4
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: -1372.39565390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1858 -42.1001 -41.5638 60.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8694 -625.7191 -309.1628 -42.5295 -96.8614 -318.8224

JOB |

Energies

Energy Value Units
SCF Done: -1372.39565390 Eh
Zero-point correction 0.380515 Eh
Thermal correction to Energy 0.406425 Eh
Thermal correction to Enthalpy 0.407369 Eh
Thermal correction to Gibbs Free Energy 0.321967 Eh
Sum of electronic and zero-point Energies -1372.015139 Eh
Sum of electronic and thermal Energies -1371.989229 Eh
Sum of electronic and thermal Enthalpies -1371.988285 Eh
Sum of electronic and thermal Free Energies -1372.073686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1858 -42.1001 -41.5638 60.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8695 -625.7192 -309.1628 -42.5296 -96.8615 -318.8224

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