GENERAL INFO

Title: 000074410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 I 1 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: -202.422561975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2161 0.4863 -1.2965 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9197 -42.2323 -43.0262 -3.4713 2.7799 2.2103

JOB |

Energies

Energy Value Units
SCF Done: -202.422557089 Eh
Zero-point correction 0.050253 Eh
Thermal correction to Energy 0.056444 Eh
Thermal correction to Enthalpy 0.057389 Eh
Thermal correction to Gibbs Free Energy 0.018499 Eh
Sum of electronic and zero-point Energies -202.372304 Eh
Sum of electronic and thermal Energies -202.366113 Eh
Sum of electronic and thermal Enthalpies -202.365168 Eh
Sum of electronic and thermal Free Energies -202.404058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1814 -0.3830 1.3617 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4120 -41.9301 -43.6863 3.5841 -5.2724 2.1393

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