GENERAL INFO

Title: /AB-DB Aminoglycosides - Gentamicin +4 Aminoglycosides - Gentamicin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500293
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H47N5O7
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: -1628.31507072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 -11.1664 -10.5888 15.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
128.1655 -85.1079 -59.5960 -49.8471 -117.8529 -16.4992

JOB |

Energies

Energy Value Units
SCF Done: -1628.31507072 Eh
Zero-point correction 0.737912 Eh
Thermal correction to Energy 0.772788 Eh
Thermal correction to Enthalpy 0.773733 Eh
Thermal correction to Gibbs Free Energy 0.673020 Eh
Sum of electronic and zero-point Energies -1627.577158 Eh
Sum of electronic and thermal Energies -1627.542282 Eh
Sum of electronic and thermal Enthalpies -1627.541338 Eh
Sum of electronic and thermal Free Energies -1627.642050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 -11.1663 -10.5888 15.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
128.1654 -85.1079 -59.5960 -49.8471 -117.8528 -16.4992

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