GENERAL INFO

Title: 000299438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10I4
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: -432.249740980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3325 -153.5982 -134.8500 0.0001 0.0002 8.0745

JOB |

Energies

Energy Value Units
SCF Done: -432.249615231 Eh
Zero-point correction 0.170140 Eh
Thermal correction to Energy 0.186266 Eh
Thermal correction to Enthalpy 0.187210 Eh
Thermal correction to Gibbs Free Energy 0.116787 Eh
Sum of electronic and zero-point Energies -432.079476 Eh
Sum of electronic and thermal Energies -432.063349 Eh
Sum of electronic and thermal Enthalpies -432.062405 Eh
Sum of electronic and thermal Free Energies -432.132828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3296 -155.8619 -132.5727 0.0000 0.0000 4.1784

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