GENERAL INFO

Title: /AB-DB Quinolones - Dx-619 0 Quinolones - Dx-619 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500360
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H24FN3O4
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: -1379.61508162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
64.5646 -12.8508 3.4001 65.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7971 -159.8975 -155.7097 3.6639 37.1939 -11.1238

JOB |

Energies

Energy Value Units
SCF Done: -1379.61508162 Eh
Zero-point correction 0.433335 Eh
Thermal correction to Energy 0.459922 Eh
Thermal correction to Enthalpy 0.460866 Eh
Thermal correction to Gibbs Free Energy 0.375347 Eh
Sum of electronic and zero-point Energies -1379.181747 Eh
Sum of electronic and thermal Energies -1379.155160 Eh
Sum of electronic and thermal Enthalpies -1379.154216 Eh
Sum of electronic and thermal Free Energies -1379.239735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
64.5646 -12.8507 3.4001 65.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7971 -159.8975 -155.7097 3.6638 37.1939 -11.1238

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