GENERAL INFO

Title: /AB-DB Oxazolidinones - Radezolid +1 Oxazolidinones - Radezolid +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500350
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H24FN6O3
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1506.72134113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.4146 32.8867 19.1197 42.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9169 112.4088 -92.0744 -139.6551 -89.2775 136.5090

JOB |

Energies

Energy Value Units
SCF Done: -1506.72134113 Eh
Zero-point correction 0.452667 Eh
Thermal correction to Energy 0.481734 Eh
Thermal correction to Enthalpy 0.482679 Eh
Thermal correction to Gibbs Free Energy 0.385831 Eh
Sum of electronic and zero-point Energies -1506.268675 Eh
Sum of electronic and thermal Energies -1506.239607 Eh
Sum of electronic and thermal Enthalpies -1506.238663 Eh
Sum of electronic and thermal Free Energies -1506.335510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.4146 32.8867 19.1197 42.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9170 112.4088 -92.0744 -139.6551 -89.2775 136.5090

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