GENERAL INFO

Title: /AB-DB Quinolones - Ciprofloxacin 0 Quinolones - Ciprofloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500358
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18FN3O3
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1148.40873209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.0920 14.3981 1.8669 56.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5424 -140.2124 -132.7113 17.6305 -11.4260 -4.9754

JOB |

Energies

Energy Value Units
SCF Done: -1148.40873209 Eh
Zero-point correction 0.340193 Eh
Thermal correction to Energy 0.360423 Eh
Thermal correction to Enthalpy 0.361367 Eh
Thermal correction to Gibbs Free Energy 0.290545 Eh
Sum of electronic and zero-point Energies -1148.068539 Eh
Sum of electronic and thermal Energies -1148.048309 Eh
Sum of electronic and thermal Enthalpies -1148.047365 Eh
Sum of electronic and thermal Free Energies -1148.118187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.0920 14.3981 1.8669 56.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5424 -140.2124 -132.7113 17.6305 -11.4260 -4.9754

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