GENERAL INFO

Title: /AB-DB Quinolones - Sitafloxacin 0 Quinolones - Sitafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500464
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H18ClF2N3O3
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: -1784.59324505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4404 50.4030 0.9850 50.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3751 -677.7945 -155.2570 -108.7649 -15.4473 66.4982

JOB |

Energies

Energy Value Units
SCF Done: -1784.59324505 Eh
Zero-point correction 0.353713 Eh
Thermal correction to Energy 0.378665 Eh
Thermal correction to Enthalpy 0.379609 Eh
Thermal correction to Gibbs Free Energy 0.297083 Eh
Sum of electronic and zero-point Energies -1784.239533 Eh
Sum of electronic and thermal Energies -1784.214580 Eh
Sum of electronic and thermal Enthalpies -1784.213636 Eh
Sum of electronic and thermal Free Energies -1784.296162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4404 50.4030 0.9850 50.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3751 -677.7945 -155.2570 -108.7649 -15.4473 66.4983

Report data Creative Commons License
This HTML file Creative Commons License