GENERAL INFO

Title: /AB-DB Quinolones - Lomefloxacin 0 Quinolones - Lomefloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500714
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H19F2N3O3
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: -1248.88013661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
54.4489 -11.5365 0.5232 55.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1340 -145.6780 -135.5748 17.3534 0.8260 -5.3878

JOB |

Energies

Energy Value Units
SCF Done: -1248.88013661 Eh
Zero-point correction 0.353221 Eh
Thermal correction to Energy 0.375846 Eh
Thermal correction to Enthalpy 0.376790 Eh
Thermal correction to Gibbs Free Energy 0.300557 Eh
Sum of electronic and zero-point Energies -1248.526915 Eh
Sum of electronic and thermal Energies -1248.504291 Eh
Sum of electronic and thermal Enthalpies -1248.503346 Eh
Sum of electronic and thermal Free Energies -1248.579580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
54.4489 -11.5365 0.5232 55.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1340 -145.6781 -135.5748 17.3534 0.8260 -5.3878

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