GENERAL INFO

Title: /AB-DB Quinolones - Nalidixic_acid -1 Quinolones - Nalidixic_acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500115
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H11N2O3
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: -799.269547309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9896 5.4474 0.0468 22.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0804 -105.7054 -98.4689 12.8930 -1.8391 0.2357

JOB |

Energies

Energy Value Units
SCF Done: -799.269547309 Eh
Zero-point correction 0.214471 Eh
Thermal correction to Energy 0.229613 Eh
Thermal correction to Enthalpy 0.230557 Eh
Thermal correction to Gibbs Free Energy 0.170120 Eh
Sum of electronic and zero-point Energies -799.055076 Eh
Sum of electronic and thermal Energies -799.039934 Eh
Sum of electronic and thermal Enthalpies -799.038990 Eh
Sum of electronic and thermal Free Energies -799.099427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9896 5.4474 0.0468 22.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0804 -105.7054 -98.4689 12.8930 -1.8391 0.2357

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