GENERAL INFO

Title: /AB-DB Macrolides - Azithromycin +2 Macrolides - Azithromycin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500103
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C38H74N2O12
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: -2504.58295542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.0956 8.7459 -32.3050 47.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5391 -131.6356 -164.6485 133.0453 -138.0939 -17.6826

JOB |

Energies

Energy Value Units
SCF Done: -2504.58295542 Eh
Zero-point correction 1.133454 Eh
Thermal correction to Energy 1.192245 Eh
Thermal correction to Enthalpy 1.193189 Eh
Thermal correction to Gibbs Free Energy 1.042003 Eh
Sum of electronic and zero-point Energies -2503.449501 Eh
Sum of electronic and thermal Energies -2503.390711 Eh
Sum of electronic and thermal Enthalpies -2503.389767 Eh
Sum of electronic and thermal Free Energies -2503.540952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.0956 8.7459 -32.3050 47.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5390 -131.6356 -164.6485 133.0454 -138.0939 -17.6826

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