GENERAL INFO

Title: 000056131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 I 3 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: -645.626114269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 -2.6403 -0.2944 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6754 -137.2677 -139.2776 10.9172 1.2332 0.1962

JOB |

Energies

Energy Value Units
SCF Done: -645.626103946 Eh
Zero-point correction 0.168142 Eh
Thermal correction to Energy 0.186058 Eh
Thermal correction to Enthalpy 0.187003 Eh
Thermal correction to Gibbs Free Energy 0.114363 Eh
Sum of electronic and zero-point Energies -645.457962 Eh
Sum of electronic and thermal Energies -645.440046 Eh
Sum of electronic and thermal Enthalpies -645.439101 Eh
Sum of electronic and thermal Free Energies -645.511741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8220 -3.0403 -0.0133 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2007 -130.7666 -139.3002 17.4694 0.1085 -0.1125

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