GENERAL INFO

Title: /AB-DB Quinolones - Oxolinic_acid -1 Quinolones - Oxolinic_acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500216
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H10NO5
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: -932.430506028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.1928 12.0574 0.5701 26.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1312 -120.7406 -107.8488 27.1583 -2.5418 0.6092

JOB |

Energies

Energy Value Units
SCF Done: -932.430506028 Eh
Zero-point correction 0.214613 Eh
Thermal correction to Energy 0.230246 Eh
Thermal correction to Enthalpy 0.231190 Eh
Thermal correction to Gibbs Free Energy 0.170581 Eh
Sum of electronic and zero-point Energies -932.215893 Eh
Sum of electronic and thermal Energies -932.200260 Eh
Sum of electronic and thermal Enthalpies -932.199316 Eh
Sum of electronic and thermal Free Energies -932.259925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.1928 12.0574 0.5701 26.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1312 -120.7406 -107.8488 27.1582 -2.5418 0.6092

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