GENERAL INFO

Title: 000133178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 I 3 O 6
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: -829.424836404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.0067 -4.0631 4.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6074 -126.5893 -157.8349 -0.0243 -0.0140 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -829.424859719 Eh
Zero-point correction 0.105023 Eh
Thermal correction to Energy 0.124245 Eh
Thermal correction to Enthalpy 0.125189 Eh
Thermal correction to Gibbs Free Energy 0.051431 Eh
Sum of electronic and zero-point Energies -829.319836 Eh
Sum of electronic and thermal Energies -829.300615 Eh
Sum of electronic and thermal Enthalpies -829.299671 Eh
Sum of electronic and thermal Free Energies -829.373429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 0.0013 4.0635 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6220 -126.5738 -157.9106 -0.0087 0.0137 0.0029

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