GENERAL INFO

Title: /AB-DB Aminoglycosides - Dibekacin +5 Aminoglycosides - Dibekacin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500240
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H42N5O8
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: -1586.03360356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2758 -1.6727 11.7915 22.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
41.1689 71.0010 -64.2153 15.4597 -10.2551 10.0943

JOB |

Energies

Energy Value Units
SCF Done: -1586.03360356 Eh
Zero-point correction 0.674445 Eh
Thermal correction to Energy 0.706394 Eh
Thermal correction to Enthalpy 0.707338 Eh
Thermal correction to Gibbs Free Energy 0.614980 Eh
Sum of electronic and zero-point Energies -1585.359159 Eh
Sum of electronic and thermal Energies -1585.327210 Eh
Sum of electronic and thermal Enthalpies -1585.326266 Eh
Sum of electronic and thermal Free Energies -1585.418624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2757 -1.6727 11.7915 22.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
41.1689 71.0010 -64.2153 15.4597 -10.2551 10.0943

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