GENERAL INFO

Title: /AB-DB Aminoglycosides - Amikacin +3 Aminoglycosides - Amikacin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500598
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H46N5O13
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: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -2117.31996415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0291 10.4762 -3.7496 25.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
175.0820 -127.2567 -178.0705 120.6868 -0.1347 35.0900

JOB |

Energies

Energy Value Units
SCF Done: -2117.31996415 Eh
Zero-point correction 0.755373 Eh
Thermal correction to Energy 0.797638 Eh
Thermal correction to Enthalpy 0.798582 Eh
Thermal correction to Gibbs Free Energy 0.681672 Eh
Sum of electronic and zero-point Energies -2116.564591 Eh
Sum of electronic and thermal Energies -2116.522326 Eh
Sum of electronic and thermal Enthalpies -2116.521382 Eh
Sum of electronic and thermal Free Energies -2116.638292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0291 10.4762 -3.7496 25.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
175.0819 -127.2567 -178.0705 120.6868 -0.1346 35.0900

Report data Creative Commons License
This HTML file Creative Commons License