GENERAL INFO

Title: /AB-DB Quinolones - Orbifloxacin 0 Quinolones - Orbifloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500066
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H20F3N3O3
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: -1425.48394912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
55.5008 -10.8901 -1.3075 56.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9786 -161.3762 -153.8165 21.7411 21.0782 5.8769

JOB |

Energies

Energy Value Units
SCF Done: -1425.48394912 Eh
Zero-point correction 0.378096 Eh
Thermal correction to Energy 0.403491 Eh
Thermal correction to Enthalpy 0.404435 Eh
Thermal correction to Gibbs Free Energy 0.322334 Eh
Sum of electronic and zero-point Energies -1425.105853 Eh
Sum of electronic and thermal Energies -1425.080458 Eh
Sum of electronic and thermal Enthalpies -1425.079514 Eh
Sum of electronic and thermal Free Energies -1425.161616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
55.5008 -10.8901 -1.3075 56.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9786 -161.3762 -153.8165 21.7411 21.0782 5.8769

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