GENERAL INFO

Title: /AB-DB Macrolides - Tildipirosin +3 Macrolides - Tildipirosin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500382
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C41H74N3O8
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: -2372.55565885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0917 1.9373 -11.8829 12.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7476 -61.8186 -218.5416 -90.4981 -26.7598 78.0893

JOB |

Energies

Energy Value Units
SCF Done: -2372.55565885 Eh
Zero-point correction 1.147480 Eh
Thermal correction to Energy 1.204027 Eh
Thermal correction to Enthalpy 1.204971 Eh
Thermal correction to Gibbs Free Energy 1.056454 Eh
Sum of electronic and zero-point Energies -2371.408179 Eh
Sum of electronic and thermal Energies -2371.351632 Eh
Sum of electronic and thermal Enthalpies -2371.350688 Eh
Sum of electronic and thermal Free Energies -2371.499205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0917 1.9373 -11.8829 12.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7475 -61.8186 -218.5416 -90.4981 -26.7598 78.0893

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