GENERAL INFO

Title: /AB-DB Quinolones - Levofloxacin -1 Quinolones - Levofloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499908
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H19FN3O4
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: -1262.50926063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.1541 10.4752 -1.0604 31.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.8852 -156.6739 -147.5345 19.8888 -10.7766 -1.2707

JOB |

Energies

Energy Value Units
SCF Done: -1262.50926063 Eh
Zero-point correction 0.357670 Eh
Thermal correction to Energy 0.379879 Eh
Thermal correction to Enthalpy 0.380824 Eh
Thermal correction to Gibbs Free Energy 0.306186 Eh
Sum of electronic and zero-point Energies -1262.151590 Eh
Sum of electronic and thermal Energies -1262.129381 Eh
Sum of electronic and thermal Enthalpies -1262.128437 Eh
Sum of electronic and thermal Free Energies -1262.203075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.1541 10.4752 -1.0604 31.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.8852 -156.6739 -147.5345 19.8888 -10.7766 -1.2707

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