GENERAL INFO

Title: 000006346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -62.0862150159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.3115 -0.0007 1.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7430 -45.6567 -48.4291 0.0000 0.0000 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -62.0862150150 Eh
Zero-point correction 0.026727 Eh
Thermal correction to Energy 0.030872 Eh
Thermal correction to Enthalpy 0.031816 Eh
Thermal correction to Gibbs Free Energy -0.004180 Eh
Sum of electronic and zero-point Energies -62.059488 Eh
Sum of electronic and thermal Energies -62.055343 Eh
Sum of electronic and thermal Enthalpies -62.054399 Eh
Sum of electronic and thermal Free Energies -62.090395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3115 0.0014 1.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7430 -44.9840 -48.4291 -0.0001 0.0000 -0.0011

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