GENERAL INFO

Title: 000067720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 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: -497.956913777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0677 -73.1849 -76.1864 6.5487 -0.0020 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -497.956867785 Eh
Zero-point correction 0.020654 Eh
Thermal correction to Energy 0.029597 Eh
Thermal correction to Enthalpy 0.030541 Eh
Thermal correction to Gibbs Free Energy -0.017071 Eh
Sum of electronic and zero-point Energies -497.936214 Eh
Sum of electronic and thermal Energies -497.927271 Eh
Sum of electronic and thermal Enthalpies -497.926327 Eh
Sum of electronic and thermal Free Energies -497.973938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0630 -76.1921 -76.1876 -2.5365 0.0000 0.0002

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