GENERAL INFO

Title: 000069132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 I 1 O 2
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: -470.331425662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8108 -3.0513 -0.3602 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7966 -76.5270 -81.2016 -4.1353 -1.3051 -0.2568

JOB |

Energies

Energy Value Units
SCF Done: -470.331443762 Eh
Zero-point correction 0.129151 Eh
Thermal correction to Energy 0.139921 Eh
Thermal correction to Enthalpy 0.140865 Eh
Thermal correction to Gibbs Free Energy 0.089558 Eh
Sum of electronic and zero-point Energies -470.202293 Eh
Sum of electronic and thermal Energies -470.191523 Eh
Sum of electronic and thermal Enthalpies -470.190578 Eh
Sum of electronic and thermal Free Energies -470.241886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1835 2.2990 -0.1940 3.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4094 -67.9844 -81.2226 4.5260 -0.2242 0.8683

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