GENERAL INFO

Title: 000103988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -619.467074454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.6140 0.0001 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2659 -76.7593 -89.9277 0.0042 0.0104 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -619.467074456 Eh
Zero-point correction 0.115279 Eh
Thermal correction to Energy 0.127251 Eh
Thermal correction to Enthalpy 0.128195 Eh
Thermal correction to Gibbs Free Energy 0.074421 Eh
Sum of electronic and zero-point Energies -619.351795 Eh
Sum of electronic and thermal Energies -619.339823 Eh
Sum of electronic and thermal Enthalpies -619.338879 Eh
Sum of electronic and thermal Free Energies -619.392653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6140 -0.0002 0.0001 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0741 -95.2659 -89.9277 -0.0011 -0.0002 0.0104

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