GENERAL INFO

Title: /AB-DB Quinolones - Sarafloxacin 0 Quinolones - Sarafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500362
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H17F2N3O3
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: -1361.99364767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.1253 18.8206 0.3084 56.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6470 -201.5899 -144.9464 44.4578 -9.0853 -0.0775

JOB |

Energies

Energy Value Units
SCF Done: -1361.99364767 Eh
Zero-point correction 0.349857 Eh
Thermal correction to Energy 0.372571 Eh
Thermal correction to Enthalpy 0.373516 Eh
Thermal correction to Gibbs Free Energy 0.295923 Eh
Sum of electronic and zero-point Energies -1361.643790 Eh
Sum of electronic and thermal Energies -1361.621076 Eh
Sum of electronic and thermal Enthalpies -1361.620132 Eh
Sum of electronic and thermal Free Energies -1361.697725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.1253 18.8206 0.3084 56.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6470 -201.5900 -144.9464 44.4579 -9.0853 -0.0775

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