GENERAL INFO

Title: /AB-DB Quinolones - Garenoxacin 0 Quinolones - Garenoxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500416
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H20F2N2O4
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: -1498.57773643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.9137 -47.9891 21.0345 62.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.6194 529.5632 -98.0641 22.9192 31.1799 -243.7447

JOB |

Energies

Energy Value Units
SCF Done: -1498.57773643 Eh
Zero-point correction 0.398709 Eh
Thermal correction to Energy 0.425017 Eh
Thermal correction to Enthalpy 0.425961 Eh
Thermal correction to Gibbs Free Energy 0.340212 Eh
Sum of electronic and zero-point Energies -1498.179028 Eh
Sum of electronic and thermal Energies -1498.152720 Eh
Sum of electronic and thermal Enthalpies -1498.151775 Eh
Sum of electronic and thermal Free Energies -1498.237525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.9137 -47.9891 21.0345 62.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.6194 529.5633 -98.0641 22.9192 31.1799 -243.7447

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