GENERAL INFO

Title: /AB-DB Aminoglycosides - Amikacin +4 Aminoglycosides - Amikacin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500740
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H47N5O13
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: -2117.76466870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.6242 -11.3573 -4.7742 26.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
238.6954 18.4173 -167.4905 58.0437 43.3884 -84.6841

JOB |

Energies

Energy Value Units
SCF Done: -2117.76466870 Eh
Zero-point correction 0.771863 Eh
Thermal correction to Energy 0.814194 Eh
Thermal correction to Enthalpy 0.815138 Eh
Thermal correction to Gibbs Free Energy 0.697818 Eh
Sum of electronic and zero-point Energies -2116.992805 Eh
Sum of electronic and thermal Energies -2116.950474 Eh
Sum of electronic and thermal Enthalpies -2116.949530 Eh
Sum of electronic and thermal Free Energies -2117.066851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.6242 -11.3573 -4.7742 26.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
238.6954 18.4173 -167.4905 58.0437 43.3884 -84.6841

Report data Creative Commons License
This HTML file Creative Commons License