GENERAL INFO

Title: /AB-DB Oxazolidinones - Ranbezolid 0 Oxazolidinones - Ranbezolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500253
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H24FN5O6
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: -1639.58224152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7626 5.2332 -2.0265 6.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.7136 -270.3562 -225.0894 -68.8934 53.5320 21.4061

JOB |

Energies

Energy Value Units
SCF Done: -1639.58224152 Eh
Zero-point correction 0.452404 Eh
Thermal correction to Energy 0.482382 Eh
Thermal correction to Enthalpy 0.483326 Eh
Thermal correction to Gibbs Free Energy 0.384692 Eh
Sum of electronic and zero-point Energies -1639.129838 Eh
Sum of electronic and thermal Energies -1639.099860 Eh
Sum of electronic and thermal Enthalpies -1639.098916 Eh
Sum of electronic and thermal Free Energies -1639.197550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7626 5.2332 -2.0265 6.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.7137 -270.3561 -225.0895 -68.8934 53.5320 21.4062

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