GENERAL INFO

Title: 000008856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 I 1 O 2
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: -278.879749500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6346 0.9651 -0.0055 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8561 -55.0546 -49.6865 -2.3320 0.0049 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -278.879727203 Eh
Zero-point correction 0.078263 Eh
Thermal correction to Energy 0.085401 Eh
Thermal correction to Enthalpy 0.086345 Eh
Thermal correction to Gibbs Free Energy 0.043392 Eh
Sum of electronic and zero-point Energies -278.801464 Eh
Sum of electronic and thermal Energies -278.794327 Eh
Sum of electronic and thermal Enthalpies -278.793382 Eh
Sum of electronic and thermal Free Energies -278.836336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 -1.0292 0.0025 1.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9107 -54.9982 -49.6867 4.0829 -0.0233 0.0265

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