GENERAL INFO

Title: /AB-DB Quinolones - Avarofloxacin 0 Quinolones - Avarofloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499920
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H23F2N3O4
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: -1478.86841985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
58.6055 2.8556 -4.8188 58.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6487 -169.3744 -128.0284 -57.5654 -132.3097 10.6501

JOB |

Energies

Energy Value Units
SCF Done: -1478.86841985 Eh
Zero-point correction 0.425153 Eh
Thermal correction to Energy 0.453061 Eh
Thermal correction to Enthalpy 0.454005 Eh
Thermal correction to Gibbs Free Energy 0.365556 Eh
Sum of electronic and zero-point Energies -1478.443267 Eh
Sum of electronic and thermal Energies -1478.415359 Eh
Sum of electronic and thermal Enthalpies -1478.414415 Eh
Sum of electronic and thermal Free Energies -1478.502864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
58.6055 2.8556 -4.8187 58.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6488 -169.3744 -128.0284 -57.5654 -132.3097 10.6501

Report data Creative Commons License
This HTML file Creative Commons License