GENERAL INFO

Title: /AB-DB Quinolones - Ciprofloxacin -1 Quinolones - Ciprofloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499815
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H17FN3O3
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: -1147.94707651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.2219 -11.9199 -1.3087 30.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8907 -146.8945 -136.5465 -23.4459 10.8408 -3.6923

JOB |

Energies

Energy Value Units
SCF Done: -1147.94707651 Eh
Zero-point correction 0.324496 Eh
Thermal correction to Energy 0.344666 Eh
Thermal correction to Enthalpy 0.345610 Eh
Thermal correction to Gibbs Free Energy 0.274651 Eh
Sum of electronic and zero-point Energies -1147.622581 Eh
Sum of electronic and thermal Energies -1147.602411 Eh
Sum of electronic and thermal Enthalpies -1147.601467 Eh
Sum of electronic and thermal Free Energies -1147.672426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.2219 -11.9199 -1.3087 30.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8907 -146.8945 -136.5465 -23.4459 10.8408 -3.6923

Report data Creative Commons License
This HTML file Creative Commons License