GENERAL INFO

Title: /AB-DB Aminoglycosides - Isepamicin +4 Aminoglycosides - Isepamicin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500490
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H47N5O12
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: -2042.54483672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6950 -37.8619 12.6522 40.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
61.7860 186.2393 -196.8197 4.6459 17.3332 -12.9440

JOB |

Energies

Energy Value Units
SCF Done: -2042.54483672 Eh
Zero-point correction 0.765669 Eh
Thermal correction to Energy 0.806707 Eh
Thermal correction to Enthalpy 0.807651 Eh
Thermal correction to Gibbs Free Energy 0.694162 Eh
Sum of electronic and zero-point Energies -2041.779168 Eh
Sum of electronic and thermal Energies -2041.738130 Eh
Sum of electronic and thermal Enthalpies -2041.737185 Eh
Sum of electronic and thermal Free Energies -2041.850675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6950 -37.8619 12.6522 40.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
61.7860 186.2393 -196.8197 4.6459 17.3331 -12.9440

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