GENERAL INFO

Title: /AB-DB Quinolones - Pazufloxacin 0 Quinolones - Pazufloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499964
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H15FN2O4
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: -1128.97254132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-42.0694 -13.4234 4.8428 44.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6497 -128.8033 -117.5129 -8.1997 -11.4362 -3.2173

JOB |

Energies

Energy Value Units
SCF Done: -1128.97254132 Eh
Zero-point correction 0.297174 Eh
Thermal correction to Energy 0.316599 Eh
Thermal correction to Enthalpy 0.317543 Eh
Thermal correction to Gibbs Free Energy 0.249640 Eh
Sum of electronic and zero-point Energies -1128.675367 Eh
Sum of electronic and thermal Energies -1128.655942 Eh
Sum of electronic and thermal Enthalpies -1128.654998 Eh
Sum of electronic and thermal Free Energies -1128.722901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-42.0694 -13.4234 4.8428 44.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6498 -128.8033 -117.5129 -8.1998 -11.4362 -3.2173

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