GENERAL INFO

Title: 000027282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 I 2 O 4
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: -558.918670210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6397 -0.8547 -1.0832 2.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6619 -105.2496 -100.0635 -0.7490 1.8506 -1.9380

JOB |

Energies

Energy Value Units
SCF Done: -558.918617943 Eh
Zero-point correction 0.182584 Eh
Thermal correction to Energy 0.197523 Eh
Thermal correction to Enthalpy 0.198467 Eh
Thermal correction to Gibbs Free Energy 0.136185 Eh
Sum of electronic and zero-point Energies -558.736034 Eh
Sum of electronic and thermal Energies -558.721095 Eh
Sum of electronic and thermal Enthalpies -558.720151 Eh
Sum of electronic and thermal Free Energies -558.782433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6019 -0.7230 1.2255 2.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6270 -105.8219 -100.8619 2.4685 1.5710 3.6773

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