GENERAL INFO

Title: /AB-DB Aminoglycosides - Neomycin +6 Aminoglycosides - Neomycin +6 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500146
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H52N6O13
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: 6 1

JOB |

Energies

Energy Value Units
SCF Done: -2213.29740371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5651 11.2521 33.7507 43.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
372.4228 69.4392 -75.9350 -19.9283 26.3593 2.4008

JOB |

Energies

Energy Value Units
SCF Done: -2213.29740371 Eh
Zero-point correction 0.849347 Eh
Thermal correction to Energy 0.893486 Eh
Thermal correction to Enthalpy 0.894430 Eh
Thermal correction to Gibbs Free Energy 0.773216 Eh
Sum of electronic and zero-point Energies -2212.448056 Eh
Sum of electronic and thermal Energies -2212.403918 Eh
Sum of electronic and thermal Enthalpies -2212.402974 Eh
Sum of electronic and thermal Free Energies -2212.524188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5651 11.2521 33.7507 43.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
372.4228 69.4392 -75.9350 -19.9283 26.3593 2.4008

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