GENERAL INFO

Title: /AB-DB Oxazolidinones - Cadazolid -1 Oxazolidinones - Cadazolid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500330
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C29H28F2N3O8
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: -2087.84111647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-57.6221 -11.0778 -1.3470 58.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-829.6143 -241.6959 -241.2973 39.4557 14.4643 -0.5526

JOB |

Energies

Energy Value Units
SCF Done: -2087.84111647 Eh
Zero-point correction 0.545739 Eh
Thermal correction to Energy 0.582980 Eh
Thermal correction to Enthalpy 0.583924 Eh
Thermal correction to Gibbs Free Energy 0.471989 Eh
Sum of electronic and zero-point Energies -2087.295377 Eh
Sum of electronic and thermal Energies -2087.258137 Eh
Sum of electronic and thermal Enthalpies -2087.257193 Eh
Sum of electronic and thermal Free Energies -2087.369127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-57.6220 -11.0778 -1.3470 58.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-829.6144 -241.6958 -241.2973 39.4556 14.4643 -0.5526

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