GENERAL INFO

Title: /AB-DB Rifamycins - Rifaximin 0 Rifamycins - Rifaximin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500184
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H51N3O11
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: -2661.09450987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -1.5300 2.2135 3.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.5268 -382.7895 -247.4825 -48.7924 -30.9453 30.4164

JOB |

Energies

Energy Value Units
SCF Done: -2661.09450987 Eh
Zero-point correction 0.888115 Eh
Thermal correction to Energy 0.945339 Eh
Thermal correction to Enthalpy 0.946283 Eh
Thermal correction to Gibbs Free Energy 0.795932 Eh
Sum of electronic and zero-point Energies -2660.206395 Eh
Sum of electronic and thermal Energies -2660.149171 Eh
Sum of electronic and thermal Enthalpies -2660.148227 Eh
Sum of electronic and thermal Free Energies -2660.298578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -1.5300 2.2135 3.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.5267 -382.7899 -247.4828 -48.7924 -30.9454 30.4160

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