GENERAL INFO

Title: /AB-DB Quinolones - Fleroxacin -1 Quinolones - Fleroxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500514
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H17F3N3O3
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: -1347.63360585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.5943 9.5894 1.5519 33.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6048 -161.6042 -148.7452 23.2335 -3.8715 0.6199

JOB |

Energies

Energy Value Units
SCF Done: -1347.63360585 Eh
Zero-point correction 0.330778 Eh
Thermal correction to Energy 0.353688 Eh
Thermal correction to Enthalpy 0.354632 Eh
Thermal correction to Gibbs Free Energy 0.277455 Eh
Sum of electronic and zero-point Energies -1347.302828 Eh
Sum of electronic and thermal Energies -1347.279918 Eh
Sum of electronic and thermal Enthalpies -1347.278973 Eh
Sum of electronic and thermal Free Energies -1347.356151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.5943 9.5894 1.5519 33.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6048 -161.6042 -148.7452 23.2335 -3.8715 0.6199

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