GENERAL INFO

Title: /AB-DB Aminoglycosides - Kanamycin +3 Aminoglycosides - Kanamycin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500144
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H39N4O11
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: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -1755.44389320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6686 16.7424 8.0122 19.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
180.9713 -94.0532 -157.7748 -90.7687 -89.9489 -4.1517

JOB |

Energies

Energy Value Units
SCF Done: -1755.44389320 Eh
Zero-point correction 0.638140 Eh
Thermal correction to Energy 0.672708 Eh
Thermal correction to Enthalpy 0.673652 Eh
Thermal correction to Gibbs Free Energy 0.574478 Eh
Sum of electronic and zero-point Energies -1754.805753 Eh
Sum of electronic and thermal Energies -1754.771186 Eh
Sum of electronic and thermal Enthalpies -1754.770242 Eh
Sum of electronic and thermal Free Energies -1754.869415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6686 16.7425 8.0122 19.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
180.9713 -94.0532 -157.7748 -90.7687 -89.9490 -4.1517

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