GENERAL INFO

Title: /AB-DB Aminoglycosides - Paromomycin +4 Aminoglycosides - Paromomycin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500742
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H49N5O14
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: -2232.26830881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0374 -1.9249 19.3890 21.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
80.3760 38.5713 -160.0066 -97.2921 28.8194 -40.5345

JOB |

Energies

Energy Value Units
SCF Done: -2232.26830881 Eh
Zero-point correction 0.804349 Eh
Thermal correction to Energy 0.848418 Eh
Thermal correction to Enthalpy 0.849362 Eh
Thermal correction to Gibbs Free Energy 0.728148 Eh
Sum of electronic and zero-point Energies -2231.463959 Eh
Sum of electronic and thermal Energies -2231.419891 Eh
Sum of electronic and thermal Enthalpies -2231.418947 Eh
Sum of electronic and thermal Free Energies -2231.540161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0374 -1.9249 19.3890 21.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
80.3760 38.5713 -160.0066 -97.2920 28.8194 -40.5345

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