GENERAL INFO

Title: 000142505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -295.210940593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 1.6338 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6006 -81.9635 -83.5122 0.0007 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -295.210940596 Eh
Zero-point correction 0.153329 Eh
Thermal correction to Energy 0.162379 Eh
Thermal correction to Enthalpy 0.163323 Eh
Thermal correction to Gibbs Free Energy 0.116246 Eh
Sum of electronic and zero-point Energies -295.057612 Eh
Sum of electronic and thermal Energies -295.048561 Eh
Sum of electronic and thermal Enthalpies -295.047617 Eh
Sum of electronic and thermal Free Energies -295.094695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6338 0.0000 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6006 -81.9316 -81.9635 0.0000 0.0000 0.0000

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