GENERAL INFO

Title: 000081611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 2 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: -481.172197573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6153 -3.3480 0.1856 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3642 -98.8048 -101.1370 8.1182 -0.7634 -0.9554

JOB |

Energies

Energy Value Units
SCF Done: -481.172315366 Eh
Zero-point correction 0.118104 Eh
Thermal correction to Energy 0.130049 Eh
Thermal correction to Enthalpy 0.130993 Eh
Thermal correction to Gibbs Free Energy 0.076724 Eh
Sum of electronic and zero-point Energies -481.054211 Eh
Sum of electronic and thermal Energies -481.042267 Eh
Sum of electronic and thermal Enthalpies -481.041322 Eh
Sum of electronic and thermal Free Energies -481.095591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2590 0.9980 -0.0027 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5095 -92.0511 -101.2477 11.5266 0.0107 -0.0198

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