GENERAL INFO

Title: /AB-DB Quinolones - Cinoxacin -1 Quinolones - Cinoxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500208
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H9N2O5
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: -948.444613776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.6192 10.3002 0.4207 26.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7796 -114.7202 -115.0078 25.2887 1.1448 0.2059

JOB |

Energies

Energy Value Units
SCF Done: -948.444613776 Eh
Zero-point correction 0.201734 Eh
Thermal correction to Energy 0.217625 Eh
Thermal correction to Enthalpy 0.218570 Eh
Thermal correction to Gibbs Free Energy 0.156584 Eh
Sum of electronic and zero-point Energies -948.242880 Eh
Sum of electronic and thermal Energies -948.226988 Eh
Sum of electronic and thermal Enthalpies -948.226044 Eh
Sum of electronic and thermal Free Energies -948.288030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.6192 10.3002 0.4207 26.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7796 -114.7202 -115.0078 25.2887 1.1448 0.2059

Report data Creative Commons License
This HTML file Creative Commons License