GENERAL INFO

Title: /AB-DB Quinolones - Ozenoxacin -1 Quinolones - Ozenoxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500528
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H20N3O3
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: -1202.37328132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.1087 12.7463 -6.5020 36.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.4458 -165.3777 -162.3718 -24.6437 26.9259 2.0956

JOB |

Energies

Energy Value Units
SCF Done: -1202.37328132 Eh
Zero-point correction 0.374138 Eh
Thermal correction to Energy 0.398519 Eh
Thermal correction to Enthalpy 0.399464 Eh
Thermal correction to Gibbs Free Energy 0.319269 Eh
Sum of electronic and zero-point Energies -1201.999144 Eh
Sum of electronic and thermal Energies -1201.974762 Eh
Sum of electronic and thermal Enthalpies -1201.973818 Eh
Sum of electronic and thermal Free Energies -1202.054012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.1087 12.7463 -6.5020 36.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.4458 -165.3777 -162.3718 -24.6436 26.9259 2.0956

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