GENERAL INFO

Title: /AB-DB Aminoglycosides - Tobramycin +5 Aminoglycosides - Tobramycin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500602
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H42N5O9
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: -1661.25599700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9114 11.0985 2.4939 28.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0240 64.6929 -43.4145 28.0704 -11.6387 -10.3026

JOB |

Energies

Energy Value Units
SCF Done: -1661.25599700 Eh
Zero-point correction 0.678252 Eh
Thermal correction to Energy 0.711467 Eh
Thermal correction to Enthalpy 0.712411 Eh
Thermal correction to Gibbs Free Energy 0.617892 Eh
Sum of electronic and zero-point Energies -1660.577745 Eh
Sum of electronic and thermal Energies -1660.544530 Eh
Sum of electronic and thermal Enthalpies -1660.543586 Eh
Sum of electronic and thermal Free Energies -1660.638105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9114 11.0984 2.4939 28.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0242 64.6928 -43.4145 28.0704 -11.6386 -10.3026

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