GENERAL INFO

Title: 000075829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -441.907768622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7966 -1.8872 0.0335 2.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2996 -85.9515 -95.1108 1.6801 -0.0620 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -441.907701528 Eh
Zero-point correction 0.090661 Eh
Thermal correction to Energy 0.101028 Eh
Thermal correction to Enthalpy 0.101972 Eh
Thermal correction to Gibbs Free Energy 0.051175 Eh
Sum of electronic and zero-point Energies -441.817041 Eh
Sum of electronic and thermal Energies -441.806674 Eh
Sum of electronic and thermal Enthalpies -441.805729 Eh
Sum of electronic and thermal Free Energies -441.856527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6060 -0.0289 -0.0004 2.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8918 -90.9661 -95.1084 9.2291 -0.0042 0.0197

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