GENERAL INFO

Title: 000069788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -576.483628712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7465 -1.6350 -0.4002 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2542 -84.1202 -87.9887 3.8882 1.0725 2.1964

JOB |

Energies

Energy Value Units
SCF Done: -576.483623343 Eh
Zero-point correction 0.077431 Eh
Thermal correction to Energy 0.089054 Eh
Thermal correction to Enthalpy 0.089998 Eh
Thermal correction to Gibbs Free Energy 0.035173 Eh
Sum of electronic and zero-point Energies -576.406193 Eh
Sum of electronic and thermal Energies -576.394570 Eh
Sum of electronic and thermal Enthalpies -576.393625 Eh
Sum of electronic and thermal Free Energies -576.448450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4952 -1.7721 -0.0575 1.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3203 -87.6170 -88.8608 6.4530 0.5272 0.4471

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