GENERAL INFO

Title: /AB-DB Macrolides - Troleandomycin +1 Macrolides - Troleandomycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500634
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C41H68NO15
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: -2786.32832728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6756 -32.5434 7.0858 36.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4367 -155.4243 -303.7591 65.3815 -8.1436 -26.6651

JOB |

Energies

Energy Value Units
SCF Done: -2786.32832728 Eh
Zero-point correction 1.084751 Eh
Thermal correction to Energy 1.147182 Eh
Thermal correction to Enthalpy 1.148126 Eh
Thermal correction to Gibbs Free Energy 0.984161 Eh
Sum of electronic and zero-point Energies -2785.243576 Eh
Sum of electronic and thermal Energies -2785.181145 Eh
Sum of electronic and thermal Enthalpies -2785.180201 Eh
Sum of electronic and thermal Free Energies -2785.344167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6755 -32.5434 7.0858 36.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4367 -155.4244 -303.7592 65.3815 -8.1436 -26.6650

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