GENERAL INFO

Title: /AB-DB Quinolones - Pradofloxacin 0 Quinolones - Pradofloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500281
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H21FN4O3
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: -1357.37531618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.0208 -12.9365 1.7114 54.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5313 -193.5316 -154.0043 -52.4663 -44.4311 -3.7786

JOB |

Energies

Energy Value Units
SCF Done: -1357.37531618 Eh
Zero-point correction 0.402840 Eh
Thermal correction to Energy 0.427398 Eh
Thermal correction to Enthalpy 0.428343 Eh
Thermal correction to Gibbs Free Energy 0.347282 Eh
Sum of electronic and zero-point Energies -1356.972476 Eh
Sum of electronic and thermal Energies -1356.947918 Eh
Sum of electronic and thermal Enthalpies -1356.946974 Eh
Sum of electronic and thermal Free Energies -1357.028034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.0207 -12.9365 1.7114 54.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5313 -193.5316 -154.0043 -52.4663 -44.4311 -3.7786

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