GENERAL INFO

Title: /AB-DB Quinolones - Delafloxacin -1 Quinolones - Delafloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500012
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H11ClF3N4O4
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: -1972.26443020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9504 -8.9199 -12.9095 25.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5494 -154.7803 -160.8041 -27.8323 -26.1554 2.9081

JOB |

Energies

Energy Value Units
SCF Done: -1972.26443020 Eh
Zero-point correction 0.276572 Eh
Thermal correction to Energy 0.302604 Eh
Thermal correction to Enthalpy 0.303549 Eh
Thermal correction to Gibbs Free Energy 0.217935 Eh
Sum of electronic and zero-point Energies -1971.987858 Eh
Sum of electronic and thermal Energies -1971.961826 Eh
Sum of electronic and thermal Enthalpies -1971.960882 Eh
Sum of electronic and thermal Free Energies -1972.046495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9504 -8.9199 -12.9095 25.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5495 -154.7804 -160.8041 -27.8323 -26.1554 2.9081

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