GENERAL INFO

Title: /AB-DB Quinolones - Trovafloxacin 0 Quinolones - Trovafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500319
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H15F3N4O3
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: -1515.34676363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7211 -55.8061 8.3222 62.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5708 -168.3730 -143.6206 111.1732 36.5957 -101.3693

JOB |

Energies

Energy Value Units
SCF Done: -1515.34676363 Eh
Zero-point correction 0.333518 Eh
Thermal correction to Energy 0.358272 Eh
Thermal correction to Enthalpy 0.359217 Eh
Thermal correction to Gibbs Free Energy 0.276826 Eh
Sum of electronic and zero-point Energies -1515.013246 Eh
Sum of electronic and thermal Energies -1514.988491 Eh
Sum of electronic and thermal Enthalpies -1514.987547 Eh
Sum of electronic and thermal Free Energies -1515.069938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7211 -55.8061 8.3222 62.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5708 -168.3730 -143.6207 111.1732 36.5958 -101.3694

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