GENERAL INFO

Title: /AB-DB Quinolones - Grepafloxacin 0 Quinolones - Grepafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500212
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H22FN3O3
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: -1227.04340490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.6477 15.0155 -44.3781 56.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
128.3729 -213.6602 25.0398 -5.1906 -246.1666 64.2548

JOB |

Energies

Energy Value Units
SCF Done: -1227.04340490 Eh
Zero-point correction 0.395431 Eh
Thermal correction to Energy 0.418893 Eh
Thermal correction to Enthalpy 0.419837 Eh
Thermal correction to Gibbs Free Energy 0.342241 Eh
Sum of electronic and zero-point Energies -1226.647974 Eh
Sum of electronic and thermal Energies -1226.624512 Eh
Sum of electronic and thermal Enthalpies -1226.623568 Eh
Sum of electronic and thermal Free Energies -1226.701164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.6477 15.0155 -44.3781 56.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
128.3730 -213.6602 25.0398 -5.1906 -246.1666 64.2548

Report data Creative Commons License
This HTML file Creative Commons License