GENERAL INFO

Title: 000145301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 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: -330.690974108 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
-98.1531 -84.6185 -84.6011 -0.0023 0.0131 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -330.690981926 Eh
Zero-point correction 0.110526 Eh
Thermal correction to Energy 0.118735 Eh
Thermal correction to Enthalpy 0.119679 Eh
Thermal correction to Gibbs Free Energy 0.073681 Eh
Sum of electronic and zero-point Energies -330.580456 Eh
Sum of electronic and thermal Energies -330.572247 Eh
Sum of electronic and thermal Enthalpies -330.571303 Eh
Sum of electronic and thermal Free Energies -330.617300 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
-98.1540 -84.6031 -84.6170 0.0163 0.0151 0.0034

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