GENERAL INFO

Title: 000151819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 I 2 O 3
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: -595.570156462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1963 1.5825 -1.0406 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7223 -104.3807 -117.5597 7.4903 6.0451 -1.1283

JOB |

Energies

Energy Value Units
SCF Done: -595.570148156 Eh
Zero-point correction 0.150543 Eh
Thermal correction to Energy 0.165332 Eh
Thermal correction to Enthalpy 0.166276 Eh
Thermal correction to Gibbs Free Energy 0.102829 Eh
Sum of electronic and zero-point Energies -595.419605 Eh
Sum of electronic and thermal Energies -595.404817 Eh
Sum of electronic and thermal Enthalpies -595.403872 Eh
Sum of electronic and thermal Free Energies -595.467319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1615 1.5907 1.0671 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7999 -104.5043 -117.4663 -5.4023 7.6024 0.8145

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