GENERAL INFO

Title: /AB-DB Quinolones - Lomefloxacin -1 Quinolones - Lomefloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499861
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18F2N3O3
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: -1248.41732705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4801 -8.6309 1.0307 30.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5870 -156.2225 -141.5894 35.0507 1.5553 -3.7506

JOB |

Energies

Energy Value Units
SCF Done: -1248.41732705 Eh
Zero-point correction 0.338024 Eh
Thermal correction to Energy 0.360412 Eh
Thermal correction to Enthalpy 0.361356 Eh
Thermal correction to Gibbs Free Energy 0.286123 Eh
Sum of electronic and zero-point Energies -1248.079303 Eh
Sum of electronic and thermal Energies -1248.056915 Eh
Sum of electronic and thermal Enthalpies -1248.055971 Eh
Sum of electronic and thermal Free Energies -1248.131204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4801 -8.6309 1.0307 30.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5870 -156.2225 -141.5894 35.0506 1.5553 -3.7506

Report data Creative Commons License
This HTML file Creative Commons License