GENERAL INFO

Title: /AB-DB Quinolones - Besifloxacin 0 Quinolones - Besifloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500128
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H21ClFN3O3
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: -1686.60764250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
52.3677 17.0578 -11.9251 56.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6683 -151.4083 -148.9406 8.4007 -7.6146 -15.6962

JOB |

Energies

Energy Value Units
SCF Done: -1686.60764250 Eh
Zero-point correction 0.386435 Eh
Thermal correction to Energy 0.411069 Eh
Thermal correction to Enthalpy 0.412013 Eh
Thermal correction to Gibbs Free Energy 0.330849 Eh
Sum of electronic and zero-point Energies -1686.221207 Eh
Sum of electronic and thermal Energies -1686.196574 Eh
Sum of electronic and thermal Enthalpies -1686.195630 Eh
Sum of electronic and thermal Free Energies -1686.276794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
52.3677 17.0578 -11.9251 56.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6683 -151.4083 -148.9405 8.4007 -7.6146 -15.6962

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