GENERAL INFO

Title: 000185131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 I 4 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: -769.439110450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7781 1.3543 -1.6256 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5637 -174.2457 -167.8927 -10.4683 -9.4763 -0.0503

JOB |

Energies

Energy Value Units
SCF Done: -769.439118388 Eh
Zero-point correction 0.152407 Eh
Thermal correction to Energy 0.171902 Eh
Thermal correction to Enthalpy 0.172846 Eh
Thermal correction to Gibbs Free Energy 0.098429 Eh
Sum of electronic and zero-point Energies -769.286711 Eh
Sum of electronic and thermal Energies -769.267216 Eh
Sum of electronic and thermal Enthalpies -769.266272 Eh
Sum of electronic and thermal Free Energies -769.340689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 -1.3983 -1.5871 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6127 -174.4045 -168.0125 -11.6374 8.0184 0.3306

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