GENERAL INFO

Title: 000011862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 3 O 1
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: -339.523429487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2423 1.6491 0.0002 1.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5464 -93.7778 -105.7424 4.9167 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -339.523436695 Eh
Zero-point correction 0.070864 Eh
Thermal correction to Energy 0.081415 Eh
Thermal correction to Enthalpy 0.082360 Eh
Thermal correction to Gibbs Free Energy 0.029628 Eh
Sum of electronic and zero-point Energies -339.452572 Eh
Sum of electronic and thermal Energies -339.442021 Eh
Sum of electronic and thermal Enthalpies -339.441077 Eh
Sum of electronic and thermal Free Energies -339.493809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3251 -1.6341 -0.0002 1.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9257 -94.3559 -105.7427 -5.3665 0.0001 -0.0003

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