GENERAL INFO

Title: /AB-DB Macrolides - Flurithromycin +1 Macrolides - Flurithromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500369
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C37H67FNO13
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: -2582.66300166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.6076 -14.8365 6.2612 32.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7072 -237.6077 -292.6116 108.7614 -17.1116 -25.9592

JOB |

Energies

Energy Value Units
SCF Done: -2582.66300166 Eh
Zero-point correction 1.046117 Eh
Thermal correction to Energy 1.103672 Eh
Thermal correction to Enthalpy 1.104616 Eh
Thermal correction to Gibbs Free Energy 0.957355 Eh
Sum of electronic and zero-point Energies -2581.616884 Eh
Sum of electronic and thermal Energies -2581.559329 Eh
Sum of electronic and thermal Enthalpies -2581.558385 Eh
Sum of electronic and thermal Free Energies -2581.705647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.6076 -14.8365 6.2612 32.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7073 -237.6078 -292.6116 108.7614 -17.1116 -25.9592

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