GENERAL INFO

Title: /AB-DB Quinolones - Marbofloxacin -1 Quinolones - Marbofloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500418
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18FN4O4
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: -1278.50612546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.8266 -9.1689 2.4329 32.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6032 -158.6323 -146.7434 -15.1410 17.5023 -2.2623

JOB |

Energies

Energy Value Units
SCF Done: -1278.50612546 Eh
Zero-point correction 0.345471 Eh
Thermal correction to Energy 0.367563 Eh
Thermal correction to Enthalpy 0.368507 Eh
Thermal correction to Gibbs Free Energy 0.294484 Eh
Sum of electronic and zero-point Energies -1278.160654 Eh
Sum of electronic and thermal Energies -1278.138563 Eh
Sum of electronic and thermal Enthalpies -1278.137619 Eh
Sum of electronic and thermal Free Energies -1278.211641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.8266 -9.1689 2.4329 32.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6032 -158.6323 -146.7434 -15.1409 17.5023 -2.2623

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