GENERAL INFO

Title: /AB-DB Oxazolidinones - Contezolid 0 Oxazolidinones - Contezolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500010
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H15F3N4O4
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: -1514.33276642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3642 -6.7091 -4.2249 8.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5865 -196.0619 -172.4202 -15.8277 -27.9559 -15.2103

JOB |

Energies

Energy Value Units
SCF Done: -1514.33276642 Eh
Zero-point correction 0.323846 Eh
Thermal correction to Energy 0.348698 Eh
Thermal correction to Enthalpy 0.349642 Eh
Thermal correction to Gibbs Free Energy 0.265137 Eh
Sum of electronic and zero-point Energies -1514.008921 Eh
Sum of electronic and thermal Energies -1513.984068 Eh
Sum of electronic and thermal Enthalpies -1513.983124 Eh
Sum of electronic and thermal Free Energies -1514.067630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3642 -6.7092 -4.2249 8.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5866 -196.0621 -172.4203 -15.8278 -27.9560 -15.2104

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