GENERAL INFO

Title: /AB-DB Aminoglycosides - Spectinomycin +1 Aminoglycosides - Spectinomycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500040
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H25N2O7
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1184.48193522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7395 4.2382 6.2067 16.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6615 -117.9758 -129.0288 13.8208 3.0845 3.2460

JOB |

Energies

Energy Value Units
SCF Done: -1184.48193522 Eh
Zero-point correction 0.412943 Eh
Thermal correction to Energy 0.435504 Eh
Thermal correction to Enthalpy 0.436448 Eh
Thermal correction to Gibbs Free Energy 0.362578 Eh
Sum of electronic and zero-point Energies -1184.068992 Eh
Sum of electronic and thermal Energies -1184.046432 Eh
Sum of electronic and thermal Enthalpies -1184.045487 Eh
Sum of electronic and thermal Free Energies -1184.119358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7395 4.2382 6.2067 16.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6614 -117.9757 -129.0287 13.8209 3.0845 3.2460

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