GENERAL INFO

Title: 000068980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -101.342418478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9104 0.4931 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0065 -53.0385 -54.1444 0.0000 0.0000 0.7746

JOB |

Energies

Energy Value Units
SCF Done: -101.342418027 Eh
Zero-point correction 0.054498 Eh
Thermal correction to Energy 0.060049 Eh
Thermal correction to Enthalpy 0.060993 Eh
Thermal correction to Gibbs Free Energy 0.021815 Eh
Sum of electronic and zero-point Energies -101.287920 Eh
Sum of electronic and thermal Energies -101.282369 Eh
Sum of electronic and thermal Enthalpies -101.281425 Eh
Sum of electronic and thermal Free Energies -101.320603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9125 0.4847 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0065 -50.6078 -54.0999 0.0000 0.0000 1.1781

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