GENERAL INFO

Title: /AB-DB Aminoglycosides - Kanamycin +4 Aminoglycosides - Kanamycin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499990
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H40N4O11
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: 4 1

JOB |

Energies

Energy Value Units
SCF Done: -1755.89600001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 38.3540 -4.8225 38.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
252.1292 -63.0803 -142.8054 -55.7042 -65.7505 10.5936

JOB |

Energies

Energy Value Units
SCF Done: -1755.89600001 Eh
Zero-point correction 0.655094 Eh
Thermal correction to Energy 0.689144 Eh
Thermal correction to Enthalpy 0.690088 Eh
Thermal correction to Gibbs Free Energy 0.591105 Eh
Sum of electronic and zero-point Energies -1755.240906 Eh
Sum of electronic and thermal Energies -1755.206856 Eh
Sum of electronic and thermal Enthalpies -1755.205912 Eh
Sum of electronic and thermal Free Energies -1755.304895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 38.3540 -4.8226 38.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
252.1292 -63.0803 -142.8054 -55.7042 -65.7505 10.5936

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