GENERAL INFO

Title: /AB-DB Aminoglycosides - Apramycin +4 Aminoglycosides - Apramycin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500140
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H45N5O11
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: -1927.98840751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1537 8.2329 3.2183 15.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
504.6062 -103.9528 -174.1062 -69.6261 -27.0513 -24.1643

JOB |

Energies

Energy Value Units
SCF Done: -1927.98840751 Eh
Zero-point correction 0.734319 Eh
Thermal correction to Energy 0.772682 Eh
Thermal correction to Enthalpy 0.773626 Eh
Thermal correction to Gibbs Free Energy 0.664745 Eh
Sum of electronic and zero-point Energies -1927.254089 Eh
Sum of electronic and thermal Energies -1927.215725 Eh
Sum of electronic and thermal Enthalpies -1927.214781 Eh
Sum of electronic and thermal Free Energies -1927.323662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1536 8.2329 3.2183 15.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
504.6061 -103.9529 -174.1063 -69.6261 -27.0513 -24.1643

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