GENERAL INFO

Title: /AB-DB Quinolones - Nadifloxacin -1 Quinolones - Nadifloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500317
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H20FN2O4
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: -1246.49831287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.7020 -10.0389 2.6771 32.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9957 -161.5588 -147.9968 27.3221 8.1553 -1.8433

JOB |

Energies

Energy Value Units
SCF Done: -1246.49831287 Eh
Zero-point correction 0.369638 Eh
Thermal correction to Energy 0.392142 Eh
Thermal correction to Enthalpy 0.393086 Eh
Thermal correction to Gibbs Free Energy 0.316793 Eh
Sum of electronic and zero-point Energies -1246.128675 Eh
Sum of electronic and thermal Energies -1246.106171 Eh
Sum of electronic and thermal Enthalpies -1246.105227 Eh
Sum of electronic and thermal Free Energies -1246.181520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.7020 -10.0389 2.6771 32.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9957 -161.5588 -147.9968 27.3221 8.1553 -1.8433

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