GENERAL INFO

Title: /AB-DB Quinolones - Clinafloxacin 0 Quinolones - Clinafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500315
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H17ClFN3O3
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: -1607.98336340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.6373 -9.9574 -27.2154 52.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4902 -204.4690 -69.9893 141.4066 -11.9029 -56.9652

JOB |

Energies

Energy Value Units
SCF Done: -1607.98336340 Eh
Zero-point correction 0.328609 Eh
Thermal correction to Energy 0.350705 Eh
Thermal correction to Enthalpy 0.351649 Eh
Thermal correction to Gibbs Free Energy 0.276470 Eh
Sum of electronic and zero-point Energies -1607.654754 Eh
Sum of electronic and thermal Energies -1607.632659 Eh
Sum of electronic and thermal Enthalpies -1607.631714 Eh
Sum of electronic and thermal Free Energies -1607.706894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.6373 -9.9573 -27.2154 52.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4902 -204.4690 -69.9893 141.4065 -11.9028 -56.9652

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