GENERAL INFO

Title: /AB-DB Quinolones - Sparfloxacin 0 Quinolones - Sparfloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499966
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H22F2N4O3
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: -1381.62962743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
52.8318 -9.3683 -1.2385 53.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2544 -155.1470 -153.8523 35.9149 -10.7765 9.8985

JOB |

Energies

Energy Value Units
SCF Done: -1381.62962743 Eh
Zero-point correction 0.403411 Eh
Thermal correction to Energy 0.428993 Eh
Thermal correction to Enthalpy 0.429937 Eh
Thermal correction to Gibbs Free Energy 0.348470 Eh
Sum of electronic and zero-point Energies -1381.226216 Eh
Sum of electronic and thermal Energies -1381.200634 Eh
Sum of electronic and thermal Enthalpies -1381.199690 Eh
Sum of electronic and thermal Free Energies -1381.281158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
52.8318 -9.3683 -1.2385 53.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2544 -155.1470 -153.8523 35.9149 -10.7765 9.8985

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