GENERAL INFO

Title: 000073923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 I 1 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: -658.701988915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 0.2650 1.5735 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3556 -80.3115 -102.3295 0.1961 -2.6084 3.9846

JOB |

Energies

Energy Value Units
SCF Done: -658.701982898 Eh
Zero-point correction 0.141630 Eh
Thermal correction to Energy 0.155370 Eh
Thermal correction to Enthalpy 0.156314 Eh
Thermal correction to Gibbs Free Energy 0.098599 Eh
Sum of electronic and zero-point Energies -658.560353 Eh
Sum of electronic and thermal Energies -658.546613 Eh
Sum of electronic and thermal Enthalpies -658.545669 Eh
Sum of electronic and thermal Free Energies -658.603384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3379 -0.4326 -1.5351 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3731 -79.7289 -102.5952 0.4977 4.6362 1.7404

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