GENERAL INFO

Title: /AB-DB Macrolides - Cethromycin +1 Macrolides - Cethromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500303
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C42H60N3O10
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: -2553.06141015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4232 0.6423 -3.6844 6.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.6987 -301.9500 -342.7904 -16.3642 -72.5886 -2.0496

JOB |

Energies

Energy Value Units
SCF Done: -2553.06141015 Eh
Zero-point correction 0.990152 Eh
Thermal correction to Energy 1.046007 Eh
Thermal correction to Enthalpy 1.046951 Eh
Thermal correction to Gibbs Free Energy 0.896991 Eh
Sum of electronic and zero-point Energies -2552.071258 Eh
Sum of electronic and thermal Energies -2552.015404 Eh
Sum of electronic and thermal Enthalpies -2552.014459 Eh
Sum of electronic and thermal Free Energies -2552.164419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4232 0.6424 -3.6844 6.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.6988 -301.9501 -342.7906 -16.3640 -72.5887 -2.0495

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