GENERAL INFO

Title: 000008631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 2 O 3
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: -517.078904449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3008 -2.1494 0.0609 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7122 -99.1165 -100.5283 7.3455 -0.5167 -0.3178

JOB |

Energies

Energy Value Units
SCF Done: -517.079054402 Eh
Zero-point correction 0.095503 Eh
Thermal correction to Energy 0.106878 Eh
Thermal correction to Enthalpy 0.107822 Eh
Thermal correction to Gibbs Free Energy 0.054644 Eh
Sum of electronic and zero-point Energies -516.983552 Eh
Sum of electronic and thermal Energies -516.972177 Eh
Sum of electronic and thermal Enthalpies -516.971232 Eh
Sum of electronic and thermal Free Energies -517.024410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8816 1.6639 0.0016 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0060 -81.4494 -100.5486 -6.8515 -0.0083 0.0140

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