GENERAL INFO

Title: /AB-DB Aminoglycosides - Netilmicin +5 Aminoglycosides - Netilmicin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500642
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H46N5O7
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: -1627.52403317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3561 -13.5167 -4.0283 24.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
190.2829 -15.9896 -119.6270 -27.0810 -6.1196 -15.4961

JOB |

Energies

Energy Value Units
SCF Done: -1627.52403317 Eh
Zero-point correction 0.729429 Eh
Thermal correction to Energy 0.764309 Eh
Thermal correction to Enthalpy 0.765253 Eh
Thermal correction to Gibbs Free Energy 0.665787 Eh
Sum of electronic and zero-point Energies -1626.794604 Eh
Sum of electronic and thermal Energies -1626.759724 Eh
Sum of electronic and thermal Enthalpies -1626.758780 Eh
Sum of electronic and thermal Free Energies -1626.858246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3561 -13.5167 -4.0283 24.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
190.2827 -15.9896 -119.6270 -27.0810 -6.1197 -15.4961

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