GENERAL INFO

Title: 000012270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6498
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: -253.557077376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6400 -0.0002 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0420 -68.7280 -80.3781 -0.0002 -0.0001 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -253.557077374 Eh
Zero-point correction 0.077955 Eh
Thermal correction to Energy 0.085563 Eh
Thermal correction to Enthalpy 0.086508 Eh
Thermal correction to Gibbs Free Energy 0.041924 Eh
Sum of electronic and zero-point Energies -253.479123 Eh
Sum of electronic and thermal Energies -253.471514 Eh
Sum of electronic and thermal Enthalpies -253.470570 Eh
Sum of electronic and thermal Free Energies -253.515153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6400 0.0002 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0420 -65.9946 -80.3781 0.0000 0.0001 -0.0018

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