GENERAL INFO

Title: /AB-DB Quinolones - Lascufloxacin 0 Quinolones - Lascufloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499875
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H24F3N3O4
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: -1579.31856423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
64.8695 -4.4025 -0.6040 65.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1241 -172.8719 -168.1639 -23.5135 -42.2780 1.7151

JOB |

Energies

Energy Value Units
SCF Done: -1579.31856423 Eh
Zero-point correction 0.441955 Eh
Thermal correction to Energy 0.471044 Eh
Thermal correction to Enthalpy 0.471988 Eh
Thermal correction to Gibbs Free Energy 0.379392 Eh
Sum of electronic and zero-point Energies -1578.876609 Eh
Sum of electronic and thermal Energies -1578.847521 Eh
Sum of electronic and thermal Enthalpies -1578.846576 Eh
Sum of electronic and thermal Free Energies -1578.939172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
64.8695 -4.4025 -0.6040 65.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1242 -172.8719 -168.1639 -23.5134 -42.2781 1.7151

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