GENERAL INFO

Title: /AB-DB Aminoglycosides - Dibekacin +4 Aminoglycosides - Dibekacin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500640
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H41N5O8
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: -1585.59228655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0637 12.6861 19.3274 27.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2353 -16.6263 -29.4776 -16.7610 -35.3783 -24.2170

JOB |

Energies

Energy Value Units
SCF Done: -1585.59228655 Eh
Zero-point correction 0.658412 Eh
Thermal correction to Energy 0.690602 Eh
Thermal correction to Enthalpy 0.691546 Eh
Thermal correction to Gibbs Free Energy 0.596630 Eh
Sum of electronic and zero-point Energies -1584.933874 Eh
Sum of electronic and thermal Energies -1584.901685 Eh
Sum of electronic and thermal Enthalpies -1584.900741 Eh
Sum of electronic and thermal Free Energies -1584.995656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0637 12.6861 19.3274 27.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2353 -16.6263 -29.4776 -16.7610 -35.3783 -24.2170

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