GENERAL INFO

Title: /AB-DB Quinolones - Sarafloxacin -1 Quinolones - Sarafloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500562
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H16F2N3O3
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: -1361.53212390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.7857 17.3413 0.3718 31.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7858 -209.5514 -149.7574 55.6352 -11.6979 1.7919

JOB |

Energies

Energy Value Units
SCF Done: -1361.53212390 Eh
Zero-point correction 0.334177 Eh
Thermal correction to Energy 0.356840 Eh
Thermal correction to Enthalpy 0.357784 Eh
Thermal correction to Gibbs Free Energy 0.280406 Eh
Sum of electronic and zero-point Energies -1361.197946 Eh
Sum of electronic and thermal Energies -1361.175284 Eh
Sum of electronic and thermal Enthalpies -1361.174339 Eh
Sum of electronic and thermal Free Energies -1361.251718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.7857 17.3413 0.3718 31.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7859 -209.5513 -149.7574 55.6352 -11.6979 1.7919

Report data Creative Commons License
This HTML file Creative Commons License