GENERAL INFO

Title: 000012208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -253.556902962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1505 -68.3010 -80.3883 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -253.556902960 Eh
Zero-point correction 0.077847 Eh
Thermal correction to Energy 0.085517 Eh
Thermal correction to Enthalpy 0.086461 Eh
Thermal correction to Gibbs Free Energy 0.041748 Eh
Sum of electronic and zero-point Energies -253.479056 Eh
Sum of electronic and thermal Energies -253.471386 Eh
Sum of electronic and thermal Enthalpies -253.470442 Eh
Sum of electronic and thermal Free Energies -253.515155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1505 -68.3010 -80.3883 0.0001 0.0000 0.0000

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