GENERAL INFO

Title: 000068761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 3 N 3 O 9
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: -1573.97564648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9314 7.9013 1.5959 8.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3944 -232.1867 -249.6749 -16.7526 -11.1056 18.3526

JOB |

Energies

Energy Value Units
SCF Done: -1573.97563200 Eh
Zero-point correction 0.417851 Eh
Thermal correction to Energy 0.456803 Eh
Thermal correction to Enthalpy 0.457747 Eh
Thermal correction to Gibbs Free Energy 0.336737 Eh
Sum of electronic and zero-point Energies -1573.557781 Eh
Sum of electronic and thermal Energies -1573.518829 Eh
Sum of electronic and thermal Enthalpies -1573.517885 Eh
Sum of electronic and thermal Free Energies -1573.638895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9184 7.9147 1.5586 8.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6659 -230.9948 -248.2714 -11.5166 -11.1091 20.6414

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