GENERAL INFO

Title: /AB-DB Quinolones - Flumequine -1 Quinolones - Flumequine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500210
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H11FNO3
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: -920.566032033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4594 -10.3926 -0.0247 24.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0003 -119.6474 -108.1252 -2.4224 -3.5293 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -920.566032033 Eh
Zero-point correction 0.226832 Eh
Thermal correction to Energy 0.242018 Eh
Thermal correction to Enthalpy 0.242962 Eh
Thermal correction to Gibbs Free Energy 0.183843 Eh
Sum of electronic and zero-point Energies -920.339200 Eh
Sum of electronic and thermal Energies -920.324014 Eh
Sum of electronic and thermal Enthalpies -920.323070 Eh
Sum of electronic and thermal Free Energies -920.382189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4594 -10.3926 -0.0247 24.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0004 -119.6474 -108.1252 -2.4224 -3.5293 -0.7323

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