GENERAL INFO

Title: 000005240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -239.621560943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4724 -1.4033 0.7867 1.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8899 -48.4907 -39.9118 -4.1495 -1.6119 1.1558

JOB |

Energies

Energy Value Units
SCF Done: -239.621562516 Eh
Zero-point correction 0.050496 Eh
Thermal correction to Energy 0.056102 Eh
Thermal correction to Enthalpy 0.057046 Eh
Thermal correction to Gibbs Free Energy 0.018635 Eh
Sum of electronic and zero-point Energies -239.571066 Eh
Sum of electronic and thermal Energies -239.565461 Eh
Sum of electronic and thermal Enthalpies -239.564516 Eh
Sum of electronic and thermal Free Energies -239.602927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5364 1.1611 1.0838 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0564 -46.9191 -40.9584 -5.7294 -1.2910 -3.7379

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