GENERAL INFO

Title: /AB-DB Quinolones - Pefloxacin 0 Quinolones - Pefloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500420
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H20FN3O3
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: -1149.65143648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-56.5237 11.7602 1.6762 57.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5863 -137.8101 -133.1649 10.3294 -12.7663 -1.4911

JOB |

Energies

Energy Value Units
SCF Done: -1149.65143648 Eh
Zero-point correction 0.362599 Eh
Thermal correction to Energy 0.383931 Eh
Thermal correction to Enthalpy 0.384875 Eh
Thermal correction to Gibbs Free Energy 0.312043 Eh
Sum of electronic and zero-point Energies -1149.288838 Eh
Sum of electronic and thermal Energies -1149.267506 Eh
Sum of electronic and thermal Enthalpies -1149.266562 Eh
Sum of electronic and thermal Free Energies -1149.339394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-56.5237 11.7602 1.6762 57.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5863 -137.8101 -133.1649 10.3294 -12.7663 -1.4911

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