GENERAL INFO

Title: /AB-DB Aminoglycosides - Arbekacin +5 Aminoglycosides - Arbekacin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500290
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H49N6O10
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: 5 1

JOB |

Energies

Energy Value Units
SCF Done: -1947.91896274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1282 31.9211 2.6482 32.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
222.8189 -1.6496 -99.8454 -71.5147 85.4964 13.4825

JOB |

Energies

Energy Value Units
SCF Done: -1947.91896274 Eh
Zero-point correction 0.792571 Eh
Thermal correction to Energy 0.832534 Eh
Thermal correction to Enthalpy 0.833479 Eh
Thermal correction to Gibbs Free Energy 0.721918 Eh
Sum of electronic and zero-point Energies -1947.126392 Eh
Sum of electronic and thermal Energies -1947.086428 Eh
Sum of electronic and thermal Enthalpies -1947.085484 Eh
Sum of electronic and thermal Free Energies -1947.197044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1282 31.9211 2.6482 32.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
222.8189 -1.6496 -99.8455 -71.5146 85.4964 13.4825

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