GENERAL INFO

Title: /AB-DB Aminoglycosides - Netilmicin +4 Aminoglycosides - Netilmicin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499790
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H45N5O7
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: -1627.08977781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3548 -5.1320 -9.7236 15.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
154.0487 -65.9841 -135.8626 -13.5577 -35.2499 -25.4494

JOB |

Energies

Energy Value Units
SCF Done: -1627.08977781 Eh
Zero-point correction 0.713903 Eh
Thermal correction to Energy 0.748705 Eh
Thermal correction to Enthalpy 0.749650 Eh
Thermal correction to Gibbs Free Energy 0.648082 Eh
Sum of electronic and zero-point Energies -1626.375875 Eh
Sum of electronic and thermal Energies -1626.341072 Eh
Sum of electronic and thermal Enthalpies -1626.340128 Eh
Sum of electronic and thermal Free Energies -1626.441696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3548 -5.1320 -9.7236 15.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
154.0488 -65.9841 -135.8626 -13.5577 -35.2499 -25.4494

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