GENERAL INFO

Title: /AB-DB Quinolones - Norfloxacin -1 Quinolones - Norfloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500173
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H17FN3O3
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: -1109.87847918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.9324 10.4489 1.3261 30.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8142 -139.0965 -131.8300 16.5158 -10.3852 -2.7907

JOB |

Energies

Energy Value Units
SCF Done: -1109.87847918 Eh
Zero-point correction 0.319057 Eh
Thermal correction to Energy 0.338906 Eh
Thermal correction to Enthalpy 0.339850 Eh
Thermal correction to Gibbs Free Energy 0.269789 Eh
Sum of electronic and zero-point Energies -1109.559422 Eh
Sum of electronic and thermal Energies -1109.539573 Eh
Sum of electronic and thermal Enthalpies -1109.538629 Eh
Sum of electronic and thermal Free Energies -1109.608690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.9324 10.4489 1.3261 30.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8142 -139.0965 -131.8299 16.5158 -10.3852 -2.7907

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