GENERAL INFO

Title: /AB-DB Quinolones - Ibafloxacin -1 Quinolones - Ibafloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499873
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H13FNO3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -959.883173461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9523 12.6084 -0.6658 26.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0721 -126.7543 -114.4076 11.7444 0.0001 -1.8353

JOB |

Energies

Energy Value Units
SCF Done: -959.883173461 Eh
Zero-point correction 0.254792 Eh
Thermal correction to Energy 0.271581 Eh
Thermal correction to Enthalpy 0.272526 Eh
Thermal correction to Gibbs Free Energy 0.210306 Eh
Sum of electronic and zero-point Energies -959.628382 Eh
Sum of electronic and thermal Energies -959.611592 Eh
Sum of electronic and thermal Enthalpies -959.610648 Eh
Sum of electronic and thermal Free Energies -959.672867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9523 12.6084 -0.6658 26.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0721 -126.7543 -114.4076 11.7443 0.0000 -1.8353

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