GENERAL INFO

Title: /AB-DB Macrolides - Josamycin +1 Macrolides - Josamycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499978
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C42H70NO15
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: -2825.61593482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 -21.2835 8.5542 22.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6137 -153.0676 -382.0716 -7.1213 8.3388 -19.9545

JOB |

Energies

Energy Value Units
SCF Done: -2825.61593482 Eh
Zero-point correction 1.112253 Eh
Thermal correction to Energy 1.176290 Eh
Thermal correction to Enthalpy 1.177234 Eh
Thermal correction to Gibbs Free Energy 1.009938 Eh
Sum of electronic and zero-point Energies -2824.503682 Eh
Sum of electronic and thermal Energies -2824.439645 Eh
Sum of electronic and thermal Enthalpies -2824.438701 Eh
Sum of electronic and thermal Free Energies -2824.605997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 -21.2835 8.5542 22.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6136 -153.0676 -382.0716 -7.1213 8.3389 -19.9545

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