GENERAL INFO

Title: /AB-DB Aminoglycosides - Paromomycin +5 Aminoglycosides - Paromomycin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499994
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H50N5O14
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: 5 1

JOB |

Energies

Energy Value Units
SCF Done: -2232.70866243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5179 -16.4645 43.1157 52.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5639 34.1922 171.0115 -15.4374 174.8650 -152.2682

JOB |

Energies

Energy Value Units
SCF Done: -2232.70866243 Eh
Zero-point correction 0.820730 Eh
Thermal correction to Energy 0.864655 Eh
Thermal correction to Enthalpy 0.865599 Eh
Thermal correction to Gibbs Free Energy 0.745443 Eh
Sum of electronic and zero-point Energies -2231.887932 Eh
Sum of electronic and thermal Energies -2231.844008 Eh
Sum of electronic and thermal Enthalpies -2231.843064 Eh
Sum of electronic and thermal Free Energies -2231.963219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5179 -16.4645 43.1157 52.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5639 34.1922 171.0116 -15.4374 174.8650 -152.2682

Report data Creative Commons License
This HTML file Creative Commons License