GENERAL INFO

Title: /AB-DB Macrolides - Descladinose azithromycin +2 Macrolides - Descladinose azithromycin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500636
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C30H60N2O9
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1965.63349756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.1924 -0.6142 9.3840 28.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
50.1738 -184.6832 -220.1280 44.2781 14.9563 4.5466

JOB |

Energies

Energy Value Units
SCF Done: -1965.63349756 Eh
Zero-point correction 0.914536 Eh
Thermal correction to Energy 0.961245 Eh
Thermal correction to Enthalpy 0.962189 Eh
Thermal correction to Gibbs Free Energy 0.838038 Eh
Sum of electronic and zero-point Energies -1964.718961 Eh
Sum of electronic and thermal Energies -1964.672253 Eh
Sum of electronic and thermal Enthalpies -1964.671308 Eh
Sum of electronic and thermal Free Energies -1964.795460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.1923 -0.6142 9.3840 28.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
50.1739 -184.6833 -220.1280 44.2781 14.9564 4.5466

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