GENERAL INFO

Title: /AB-DB Quinolones - Enoxacin 0 Quinolones - Enoxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500512
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H17FN4O3
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: -1126.39222755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.8896 -9.7482 1.1301 55.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2264 -131.6150 -126.1413 -1.7782 -11.7193 1.1908

JOB |

Energies

Energy Value Units
SCF Done: -1126.39222755 Eh
Zero-point correction 0.322213 Eh
Thermal correction to Energy 0.342310 Eh
Thermal correction to Enthalpy 0.343254 Eh
Thermal correction to Gibbs Free Energy 0.271961 Eh
Sum of electronic and zero-point Energies -1126.070015 Eh
Sum of electronic and thermal Energies -1126.049918 Eh
Sum of electronic and thermal Enthalpies -1126.048973 Eh
Sum of electronic and thermal Free Energies -1126.120267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.8896 -9.7482 1.1301 55.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2263 -131.6150 -126.1413 -1.7782 -11.7193 1.1908

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