GENERAL INFO

Title: 000150784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99722
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: -278.877336917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.4655 1.6756 1.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0609 -50.5154 -52.5471 -4.2789 1.1572 3.8930

JOB |

Energies

Energy Value Units
SCF Done: -278.877360531 Eh
Zero-point correction 0.078027 Eh
Thermal correction to Energy 0.085101 Eh
Thermal correction to Enthalpy 0.086045 Eh
Thermal correction to Gibbs Free Energy 0.044649 Eh
Sum of electronic and zero-point Energies -278.799333 Eh
Sum of electronic and thermal Energies -278.792260 Eh
Sum of electronic and thermal Enthalpies -278.791315 Eh
Sum of electronic and thermal Free Energies -278.832711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 0.2878 -1.5672 1.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5113 -44.9913 -53.5934 2.8979 4.7803 -2.8399

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