GENERAL INFO

Title: /AB-DB Quinolones - Difloxacin 0 Quinolones - Difloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500510
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H19F2N3O3
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: -1401.30497703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.4248 17.5239 1.2134 57.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8080 -205.5140 -150.0917 50.7576 -1.1361 -4.4143

JOB |

Energies

Energy Value Units
SCF Done: -1401.30497703 Eh
Zero-point correction 0.377573 Eh
Thermal correction to Energy 0.401782 Eh
Thermal correction to Enthalpy 0.402726 Eh
Thermal correction to Gibbs Free Energy 0.321145 Eh
Sum of electronic and zero-point Energies -1400.927404 Eh
Sum of electronic and thermal Energies -1400.903195 Eh
Sum of electronic and thermal Enthalpies -1400.902251 Eh
Sum of electronic and thermal Free Energies -1400.983832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.4248 17.5239 1.2134 57.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8080 -205.5140 -150.0917 50.7576 -1.1361 -4.4144

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