GENERAL INFO

Title: /AB-DB Quinolones - Rosoxacin -1 Quinolones - Rosoxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499862
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H13N2O3
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: -991.002690410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4745 8.0425 -0.4613 26.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0164 -125.9669 -126.9097 -25.2496 -1.5954 2.9659

JOB |

Energies

Energy Value Units
SCF Done: -991.002690410 Eh
Zero-point correction 0.268588 Eh
Thermal correction to Energy 0.286403 Eh
Thermal correction to Enthalpy 0.287348 Eh
Thermal correction to Gibbs Free Energy 0.221520 Eh
Sum of electronic and zero-point Energies -990.734102 Eh
Sum of electronic and thermal Energies -990.716287 Eh
Sum of electronic and thermal Enthalpies -990.715343 Eh
Sum of electronic and thermal Free Energies -990.781170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4744 8.0425 -0.4613 26.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0163 -125.9668 -126.9097 -25.2495 -1.5954 2.9659

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