GENERAL INFO

Title: /AB-DB Macrolides - Dirithromycin +2 Macrolides - Dirithromycin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499802
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C42H80N2O14
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: -2811.02285562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.5581 -12.0740 18.6514 43.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1670 -298.3187 -277.7168 -132.8934 41.9164 -40.3152

JOB |

Energies

Energy Value Units
SCF Done: -2811.02285562 Eh
Zero-point correction 1.234798 Eh
Thermal correction to Energy 1.299910 Eh
Thermal correction to Enthalpy 1.300855 Eh
Thermal correction to Gibbs Free Energy 1.133295 Eh
Sum of electronic and zero-point Energies -2809.788058 Eh
Sum of electronic and thermal Energies -2809.722945 Eh
Sum of electronic and thermal Enthalpies -2809.722001 Eh
Sum of electronic and thermal Free Energies -2809.889560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.5581 -12.0740 18.6514 43.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1670 -298.3188 -277.7167 -132.8935 41.9164 -40.3153

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