GENERAL INFO

Title: 000237826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5I3O2
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: -453.897404399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 -0.9563 1.9204 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0183 -111.4395 -116.6968 3.0735 4.3682 1.1505

JOB |

Energies

Energy Value Units
SCF Done: -453.897423917 Eh
Zero-point correction 0.101686 Eh
Thermal correction to Energy 0.115260 Eh
Thermal correction to Enthalpy 0.116205 Eh
Thermal correction to Gibbs Free Energy 0.056812 Eh
Sum of electronic and zero-point Energies -453.795738 Eh
Sum of electronic and thermal Energies -453.782164 Eh
Sum of electronic and thermal Enthalpies -453.781219 Eh
Sum of electronic and thermal Free Energies -453.840612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9219 -0.8501 1.8866 2.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0428 -111.8890 -115.7746 2.2748 6.1840 1.2906

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