GENERAL INFO

Title: /AB-DB Aminoglycosides - Micronomicin +4 Aminoglycosides - Micronomicin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500524
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H45N5O7
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: -1589.00427007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6241 -1.3511 -4.3519 8.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
112.6508 -54.9053 -97.6944 15.6240 -18.5652 16.0242

JOB |

Energies

Energy Value Units
SCF Done: -1589.00427007 Eh
Zero-point correction 0.707650 Eh
Thermal correction to Energy 0.741292 Eh
Thermal correction to Enthalpy 0.742236 Eh
Thermal correction to Gibbs Free Energy 0.644028 Eh
Sum of electronic and zero-point Energies -1588.296620 Eh
Sum of electronic and thermal Energies -1588.262978 Eh
Sum of electronic and thermal Enthalpies -1588.262034 Eh
Sum of electronic and thermal Free Energies -1588.360242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6241 -1.3511 -4.3519 8.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
112.6508 -54.9053 -97.6944 15.6240 -18.5652 16.0242

Report data Creative Commons License
This HTML file Creative Commons License