GENERAL INFO

Title: /AB-DB Quinolones - Zabofloxacin 0 Quinolones - Zabofloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500188
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H20FN5O4
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: -1410.47015604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-59.5576 17.7321 0.6133 62.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6798 -142.3757 -156.9649 -16.6340 -2.9498 6.8825

JOB |

Energies

Energy Value Units
SCF Done: -1410.47015604 Eh
Zero-point correction 0.385518 Eh
Thermal correction to Energy 0.411583 Eh
Thermal correction to Enthalpy 0.412527 Eh
Thermal correction to Gibbs Free Energy 0.326383 Eh
Sum of electronic and zero-point Energies -1410.084638 Eh
Sum of electronic and thermal Energies -1410.058573 Eh
Sum of electronic and thermal Enthalpies -1410.057629 Eh
Sum of electronic and thermal Free Energies -1410.143773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-59.5576 17.7321 0.6133 62.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6798 -142.3758 -156.9649 -16.6339 -2.9498 6.8825

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