GENERAL INFO

Title: /AB-DB Quinolones - Levonadifloxacin -1 Quinolones - Levonadifloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499925
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H20FN2O4
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: -1246.49833578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.8768 8.4953 0.2266 32.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7987 -162.3089 -147.5139 -36.7067 -10.9171 0.8064

JOB |

Energies

Energy Value Units
SCF Done: -1246.49833578 Eh
Zero-point correction 0.369649 Eh
Thermal correction to Energy 0.392150 Eh
Thermal correction to Enthalpy 0.393094 Eh
Thermal correction to Gibbs Free Energy 0.316713 Eh
Sum of electronic and zero-point Energies -1246.128686 Eh
Sum of electronic and thermal Energies -1246.106186 Eh
Sum of electronic and thermal Enthalpies -1246.105242 Eh
Sum of electronic and thermal Free Energies -1246.181623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.8768 8.4952 0.2266 32.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7987 -162.3089 -147.5139 -36.7067 -10.9171 0.8064

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