GENERAL INFO

Title: 000009790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 F 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: -1275.28223970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0517 2.0418 4.4541 4.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0000 -61.5752 -57.9576 4.6720 -1.5768 0.7849

JOB |

Energies

Energy Value Units
SCF Done: -1275.28228682 Eh
Zero-point correction 0.095939 Eh
Thermal correction to Energy 0.105043 Eh
Thermal correction to Enthalpy 0.105987 Eh
Thermal correction to Gibbs Free Energy 0.060861 Eh
Sum of electronic and zero-point Energies -1275.186348 Eh
Sum of electronic and thermal Energies -1275.177244 Eh
Sum of electronic and thermal Enthalpies -1275.176300 Eh
Sum of electronic and thermal Free Energies -1275.221426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4026 -2.3401 4.2864 4.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5948 -58.6471 -57.5326 3.7763 0.5763 -0.9772

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