GENERAL INFO

Title: 000079783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -186.082325113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6356 -0.0004 0.9403 1.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7331 -75.1960 -73.1980 -0.0056 0.6177 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -186.082291268 Eh
Zero-point correction 0.024049 Eh
Thermal correction to Energy 0.032082 Eh
Thermal correction to Enthalpy 0.033026 Eh
Thermal correction to Gibbs Free Energy -0.013888 Eh
Sum of electronic and zero-point Energies -186.058242 Eh
Sum of electronic and thermal Energies -186.050210 Eh
Sum of electronic and thermal Enthalpies -186.049265 Eh
Sum of electronic and thermal Free Energies -186.096179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6499 0.0063 -0.9144 1.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9019 -75.1974 -82.7814 -0.0064 -5.6779 0.0144

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