GENERAL INFO

Title: /AB-DB Aminoglycosides - Hygrovetine +3 Aminoglycosides - Hygrovetine +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499842
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H40N3O13
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: -1927.95185267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5942 0.3878 -12.9279 26.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
238.9055 -127.1645 -130.5476 27.9013 42.2046 21.5530

JOB |

Energies

Energy Value Units
SCF Done: -1927.95185267 Eh
Zero-point correction 0.664236 Eh
Thermal correction to Energy 0.700619 Eh
Thermal correction to Enthalpy 0.701563 Eh
Thermal correction to Gibbs Free Energy 0.597379 Eh
Sum of electronic and zero-point Energies -1927.287617 Eh
Sum of electronic and thermal Energies -1927.251234 Eh
Sum of electronic and thermal Enthalpies -1927.250290 Eh
Sum of electronic and thermal Free Energies -1927.354473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5942 0.3878 -12.9279 26.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
238.9054 -127.1646 -130.5476 27.9014 42.2046 21.5530

Report data Creative Commons License
This HTML file Creative Commons License