GENERAL INFO

Title: /AB-DB Macrolides - Gamithromycin +2 Macrolides - Gamithromycin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500624
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C40H78N2O12
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -2583.15714818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8089 -22.6592 -3.0745 26.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1729 -145.0692 -297.7819 57.0656 26.2614 24.7125

JOB |

Energies

Energy Value Units
SCF Done: -2583.15714818 Eh
Zero-point correction 1.192086 Eh
Thermal correction to Energy 1.252910 Eh
Thermal correction to Enthalpy 1.253854 Eh
Thermal correction to Gibbs Free Energy 1.100313 Eh
Sum of electronic and zero-point Energies -2581.965063 Eh
Sum of electronic and thermal Energies -2581.904239 Eh
Sum of electronic and thermal Enthalpies -2581.903294 Eh
Sum of electronic and thermal Free Energies -2582.056835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8089 -22.6592 -3.0745 26.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1729 -145.0692 -297.7819 57.0656 26.2614 24.7125

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