GENERAL INFO

Title: /AB-DB Quinolones - Pefloxacin -1 Quinolones - Pefloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500422
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H19FN3O3
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: -1149.19003363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.8539 9.5739 -0.4439 33.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9089 -146.4598 -141.4302 20.3368 -5.7365 -2.3850

JOB |

Energies

Energy Value Units
SCF Done: -1149.19003363 Eh
Zero-point correction 0.346447 Eh
Thermal correction to Energy 0.367743 Eh
Thermal correction to Enthalpy 0.368687 Eh
Thermal correction to Gibbs Free Energy 0.295793 Eh
Sum of electronic and zero-point Energies -1148.843586 Eh
Sum of electronic and thermal Energies -1148.822291 Eh
Sum of electronic and thermal Enthalpies -1148.821347 Eh
Sum of electronic and thermal Free Energies -1148.894240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.8539 9.5739 -0.4439 33.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9089 -146.4599 -141.4302 20.3368 -5.7365 -2.3850

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