GENERAL INFO

Title: 000089776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -697.937507556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 -3.4591 0.3425 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3221 -89.8357 -101.8883 0.8132 0.0878 -1.1304

JOB |

Energies

Energy Value Units
SCF Done: -697.937490270 Eh
Zero-point correction 0.168952 Eh
Thermal correction to Energy 0.184729 Eh
Thermal correction to Enthalpy 0.185673 Eh
Thermal correction to Gibbs Free Energy 0.120417 Eh
Sum of electronic and zero-point Energies -697.768538 Eh
Sum of electronic and thermal Energies -697.752762 Eh
Sum of electronic and thermal Enthalpies -697.751818 Eh
Sum of electronic and thermal Free Energies -697.817074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0168 2.6748 0.0433 4.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2829 -88.4765 -101.9907 -8.5163 -0.1162 -0.0424

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