GENERAL INFO

Title: /AB-DB Aminoglycosides - Dihydrostreptomycin +3 Aminoglycosides - Dihydrostreptomycin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500478
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H44N7O12
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: -2112.31905581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3430 17.5147 7.6749 21.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
127.3536 -128.1291 -168.4831 7.3756 -38.0105 16.3985

JOB |

Energies

Energy Value Units
SCF Done: -2112.31905581 Eh
Zero-point correction 0.724334 Eh
Thermal correction to Energy 0.768674 Eh
Thermal correction to Enthalpy 0.769619 Eh
Thermal correction to Gibbs Free Energy 0.647772 Eh
Sum of electronic and zero-point Energies -2111.594722 Eh
Sum of electronic and thermal Energies -2111.550381 Eh
Sum of electronic and thermal Enthalpies -2111.549437 Eh
Sum of electronic and thermal Free Energies -2111.671284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3430 17.5147 7.6749 21.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
127.3536 -128.1291 -168.4831 7.3756 -38.0105 16.3985

Report data Creative Commons License
This HTML file Creative Commons License