GENERAL INFO

Title: 000076348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -484.290574701 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
-121.1924 -99.0992 -116.0844 0.0000 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -484.290574701 Eh
Zero-point correction 0.157369 Eh
Thermal correction to Energy 0.169842 Eh
Thermal correction to Enthalpy 0.170786 Eh
Thermal correction to Gibbs Free Energy 0.114213 Eh
Sum of electronic and zero-point Energies -484.133206 Eh
Sum of electronic and thermal Energies -484.120733 Eh
Sum of electronic and thermal Enthalpies -484.119788 Eh
Sum of electronic and thermal Free Energies -484.176362 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
-121.1924 -99.0991 -116.0844 0.0000 0.0001 0.0001

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