GENERAL INFO

Title: /AB-DB Quinolones - Nemonoxacin 0 Quinolones - Nemonoxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500722
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H25N3O4
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: -1242.33223378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.8154 15.3677 2.4636 53.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8108 -144.3253 -150.7981 1.4380 23.6389 -6.0804

JOB |

Energies

Energy Value Units
SCF Done: -1242.33223378 Eh
Zero-point correction 0.436286 Eh
Thermal correction to Energy 0.461225 Eh
Thermal correction to Enthalpy 0.462169 Eh
Thermal correction to Gibbs Free Energy 0.381313 Eh
Sum of electronic and zero-point Energies -1241.895947 Eh
Sum of electronic and thermal Energies -1241.871009 Eh
Sum of electronic and thermal Enthalpies -1241.870065 Eh
Sum of electronic and thermal Free Energies -1241.950921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.8154 15.3677 2.4636 53.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8107 -144.3253 -150.7981 1.4380 23.6389 -6.0804

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