GENERAL INFO

Title: /AB-DB Aminoglycosides - Spectinomycin +2 Aminoglycosides - Spectinomycin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500492
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H26N2O7
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1184.92953747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8319 -5.9800 7.4777 26.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4154 -82.9365 -121.8033 -7.3372 2.7766 -1.7299

JOB |

Energies

Energy Value Units
SCF Done: -1184.92953747 Eh
Zero-point correction 0.428968 Eh
Thermal correction to Energy 0.451519 Eh
Thermal correction to Enthalpy 0.452463 Eh
Thermal correction to Gibbs Free Energy 0.378674 Eh
Sum of electronic and zero-point Energies -1184.500570 Eh
Sum of electronic and thermal Energies -1184.478019 Eh
Sum of electronic and thermal Enthalpies -1184.477074 Eh
Sum of electronic and thermal Free Energies -1184.550863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8319 -5.9800 7.4777 26.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4155 -82.9366 -121.8033 -7.3372 2.7765 -1.7299

Report data Creative Commons License
This HTML file Creative Commons License