GENERAL INFO

Title: /AB-DB Aminoglycosides - Hygrovetine +2 Aminoglycosides - Hygrovetine +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500142
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H39N3O13
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1927.50046632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9493 11.5354 -5.2133 12.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
139.4862 -169.8510 -152.7501 -16.9597 5.3537 -2.6120

JOB |

Energies

Energy Value Units
SCF Done: -1927.50046632 Eh
Zero-point correction 0.648679 Eh
Thermal correction to Energy 0.684938 Eh
Thermal correction to Enthalpy 0.685882 Eh
Thermal correction to Gibbs Free Energy 0.581370 Eh
Sum of electronic and zero-point Energies -1926.851788 Eh
Sum of electronic and thermal Energies -1926.815529 Eh
Sum of electronic and thermal Enthalpies -1926.814584 Eh
Sum of electronic and thermal Free Energies -1926.919096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9493 11.5354 -5.2133 12.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
139.4862 -169.8510 -152.7501 -16.9597 5.3537 -2.6120

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