GENERAL INFO

Title: /AB-DB Quinolones - Gatifloxacin 0 Quinolones - Gatifloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499817
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H22FN3O4
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: -1302.23617560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
55.9281 8.2129 0.0385 56.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9092 -159.8664 -143.8894 -25.9648 -18.0913 1.6105

JOB |

Energies

Energy Value Units
SCF Done: -1302.23617560 Eh
Zero-point correction 0.398940 Eh
Thermal correction to Energy 0.422756 Eh
Thermal correction to Enthalpy 0.423700 Eh
Thermal correction to Gibbs Free Energy 0.346001 Eh
Sum of electronic and zero-point Energies -1301.837235 Eh
Sum of electronic and thermal Energies -1301.813420 Eh
Sum of electronic and thermal Enthalpies -1301.812475 Eh
Sum of electronic and thermal Free Energies -1301.890174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
55.9281 8.2129 0.0385 56.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9092 -159.8664 -143.8894 -25.9648 -18.0913 1.6105

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