GENERAL INFO

Title: /AB-DB Quinolones - Norfloxacin 0 Quinolones - Norfloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500257
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H18FN3O3
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: -1110.34001143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.6867 12.4163 1.7511 57.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2607 -131.4444 -127.2905 5.1430 -9.1161 -4.0213

JOB |

Energies

Energy Value Units
SCF Done: -1110.34001143 Eh
Zero-point correction 0.334766 Eh
Thermal correction to Energy 0.354684 Eh
Thermal correction to Enthalpy 0.355628 Eh
Thermal correction to Gibbs Free Energy 0.285539 Eh
Sum of electronic and zero-point Energies -1110.005246 Eh
Sum of electronic and thermal Energies -1109.985328 Eh
Sum of electronic and thermal Enthalpies -1109.984384 Eh
Sum of electronic and thermal Free Energies -1110.054472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.6868 12.4163 1.7511 57.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2608 -131.4445 -127.2905 5.1432 -9.1161 -4.0213

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