GENERAL INFO

Title: 000011994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6751
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: -253.552931245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3418 0.0000 -0.0003 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6257 -70.3303 -80.3315 0.0006 0.0011 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -253.552931245 Eh
Zero-point correction 0.077915 Eh
Thermal correction to Energy 0.085510 Eh
Thermal correction to Enthalpy 0.086455 Eh
Thermal correction to Gibbs Free Energy 0.042148 Eh
Sum of electronic and zero-point Energies -253.475016 Eh
Sum of electronic and thermal Energies -253.467421 Eh
Sum of electronic and thermal Enthalpies -253.466477 Eh
Sum of electronic and thermal Free Energies -253.510783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3418 0.0003 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3303 -61.9909 -80.3315 0.0004 -0.0005 0.0017

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