GENERAL INFO

Title: /AB-DB Aminoglycosides - Tobramycin +4 Aminoglycosides - Tobramycin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500392
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H41N5O9
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: -1660.81901809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8778 -0.4922 -4.3615 4.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3909 6.9340 -105.2347 -63.5331 -30.1316 55.0416

JOB |

Energies

Energy Value Units
SCF Done: -1660.81901809 Eh
Zero-point correction 0.661961 Eh
Thermal correction to Energy 0.694509 Eh
Thermal correction to Enthalpy 0.695453 Eh
Thermal correction to Gibbs Free Energy 0.601875 Eh
Sum of electronic and zero-point Energies -1660.157057 Eh
Sum of electronic and thermal Energies -1660.124509 Eh
Sum of electronic and thermal Enthalpies -1660.123565 Eh
Sum of electronic and thermal Free Energies -1660.217143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8778 -0.4923 -4.3615 4.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3909 6.9341 -105.2347 -63.5331 -30.1316 55.0416

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