GENERAL INFO

Title: 000078993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 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: -973.074025744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 1.2900 -0.2757 1.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1762 -108.9789 -99.4619 2.0459 9.5527 2.1253

JOB |

Energies

Energy Value Units
SCF Done: -973.074144542 Eh
Zero-point correction 0.042378 Eh
Thermal correction to Energy 0.057326 Eh
Thermal correction to Enthalpy 0.058270 Eh
Thermal correction to Gibbs Free Energy -0.002833 Eh
Sum of electronic and zero-point Energies -973.031766 Eh
Sum of electronic and thermal Energies -973.016819 Eh
Sum of electronic and thermal Enthalpies -973.015875 Eh
Sum of electronic and thermal Free Energies -973.076978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -0.0132 -1.3194 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3229 -109.8590 -110.6189 7.4459 -0.0983 -0.0017

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