GENERAL INFO

Title: 000133389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 I 2 N 2 O 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1771.24856818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6204 -1.6284 -2.0685 2.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1113 -235.5762 -237.1832 41.7204 16.7445 14.4804

JOB |

Energies

Energy Value Units
SCF Done: -1771.24835011 Eh
Zero-point correction 0.432915 Eh
Thermal correction to Energy 0.469434 Eh
Thermal correction to Enthalpy 0.470378 Eh
Thermal correction to Gibbs Free Energy 0.358555 Eh
Sum of electronic and zero-point Energies -1770.815435 Eh
Sum of electronic and thermal Energies -1770.778916 Eh
Sum of electronic and thermal Enthalpies -1770.777972 Eh
Sum of electronic and thermal Free Energies -1770.889795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0959 -1.4387 -2.0100 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1861 -246.9729 -241.6640 45.6227 24.4067 5.9191

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