GENERAL INFO

Title: /AB-DB Aminoglycosides - Arbekacin +4 Aminoglycosides - Arbekacin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500090
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H48N6O10
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: -1947.46723402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.7555 25.7959 3.3552 35.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
152.1265 -23.0288 -95.9344 -25.2611 154.5388 42.6462

JOB |

Energies

Energy Value Units
SCF Done: -1947.46723402 Eh
Zero-point correction 0.775066 Eh
Thermal correction to Energy 0.815857 Eh
Thermal correction to Enthalpy 0.816801 Eh
Thermal correction to Gibbs Free Energy 0.701366 Eh
Sum of electronic and zero-point Energies -1946.692168 Eh
Sum of electronic and thermal Energies -1946.651377 Eh
Sum of electronic and thermal Enthalpies -1946.650433 Eh
Sum of electronic and thermal Free Energies -1946.765868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.7555 25.7959 3.3552 35.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
152.1265 -23.0288 -95.9344 -25.2611 154.5388 42.6462

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