GENERAL INFO

Title: /AB-DB Oxazolidinones - Linezolid 0 Oxazolidinones - Linezolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499808
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H20FN3O4
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1186.79960516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5151 -3.4272 -1.2107 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0385 -149.9489 -136.5687 -15.8815 9.5977 9.3740

JOB |

Energies

Energy Value Units
SCF Done: -1186.79960516 Eh
Zero-point correction 0.358656 Eh
Thermal correction to Energy 0.380825 Eh
Thermal correction to Enthalpy 0.381770 Eh
Thermal correction to Gibbs Free Energy 0.303244 Eh
Sum of electronic and zero-point Energies -1186.440950 Eh
Sum of electronic and thermal Energies -1186.418780 Eh
Sum of electronic and thermal Enthalpies -1186.417836 Eh
Sum of electronic and thermal Free Energies -1186.496361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5151 -3.4272 -1.2107 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0385 -149.9490 -136.5687 -15.8814 9.5977 9.3740

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