GENERAL INFO

Title: /AB-DB Quinolones - Moxifloxacin 0 Quinolones - Moxifloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500214
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: -1379.65311665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-57.3302 -16.8627 -1.0454 59.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5873 -169.9432 -152.6261 -16.3720 -24.7347 -4.6227

JOB |

Energies

Energy Value Units
SCF Done: -1379.65311665 Eh
Zero-point correction 0.436251 Eh
Thermal correction to Energy 0.461963 Eh
Thermal correction to Enthalpy 0.462908 Eh
Thermal correction to Gibbs Free Energy 0.379156 Eh
Sum of electronic and zero-point Energies -1379.216866 Eh
Sum of electronic and thermal Energies -1379.191153 Eh
Sum of electronic and thermal Enthalpies -1379.190209 Eh
Sum of electronic and thermal Free Energies -1379.273961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-57.3302 -16.8627 -1.0454 59.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5873 -169.9432 -152.6261 -16.3720 -24.7347 -4.6227

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