GENERAL INFO

Title: /AB-DB Oxazolidinones - Eperezolid 0 Oxazolidinones - Eperezolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500410
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H23FN4O5
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: -1394.81683681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2266 4.3438 -0.8898 6.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1056 -175.1008 -157.8436 19.9376 -4.0243 0.1806

JOB |

Energies

Energy Value Units
SCF Done: -1394.81683681 Eh
Zero-point correction 0.413705 Eh
Thermal correction to Energy 0.440676 Eh
Thermal correction to Enthalpy 0.441620 Eh
Thermal correction to Gibbs Free Energy 0.350403 Eh
Sum of electronic and zero-point Energies -1394.403132 Eh
Sum of electronic and thermal Energies -1394.376161 Eh
Sum of electronic and thermal Enthalpies -1394.375217 Eh
Sum of electronic and thermal Free Energies -1394.466433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2266 4.3438 -0.8898 6.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1056 -175.1008 -157.8436 19.9376 -4.0243 0.1805

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