GENERAL INFO

Title: /AB-DB Oxazolidinones - Posizolid 0 Oxazolidinones - Posizolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500412
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H21F2N3O7
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: -1703.35736992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1369 -4.0848 -10.7099 12.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.4829 -172.8775 -192.2898 -61.5786 -12.5986 -5.0077

JOB |

Energies

Energy Value Units
SCF Done: -1703.35736992 Eh
Zero-point correction 0.414847 Eh
Thermal correction to Energy 0.444722 Eh
Thermal correction to Enthalpy 0.445666 Eh
Thermal correction to Gibbs Free Energy 0.348561 Eh
Sum of electronic and zero-point Energies -1702.942523 Eh
Sum of electronic and thermal Energies -1702.912648 Eh
Sum of electronic and thermal Enthalpies -1702.911704 Eh
Sum of electronic and thermal Free Energies -1703.008809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1369 -4.0848 -10.7098 12.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.4829 -172.8775 -192.2898 -61.5786 -12.5986 -5.0077

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