GENERAL INFO

Title: /AB-DB Macrolides - Tulathromycin +3 Macrolides - Tulathromycin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500532
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C41H82N3O12
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: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -2678.26219050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4556 -12.9598 -17.7595 22.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3346 -187.6119 -255.5017 3.3639 52.5076 45.7152

JOB |

Energies

Energy Value Units
SCF Done: -2678.26219050 Eh
Zero-point correction 1.254369 Eh
Thermal correction to Energy 1.317464 Eh
Thermal correction to Enthalpy 1.318408 Eh
Thermal correction to Gibbs Free Energy 1.159375 Eh
Sum of electronic and zero-point Energies -2677.007821 Eh
Sum of electronic and thermal Energies -2676.944727 Eh
Sum of electronic and thermal Enthalpies -2676.943782 Eh
Sum of electronic and thermal Free Energies -2677.102815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4556 -12.9598 -17.7595 22.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3346 -187.6118 -255.5017 3.3639 52.5075 45.7152

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