GENERAL INFO

Title: 000053291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 1
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: -3292.83707821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 0.2771 0.0003 0.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7742 -152.4865 -149.6635 8.2905 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3292.83717491 Eh
Zero-point correction 0.102877 Eh
Thermal correction to Energy 0.119756 Eh
Thermal correction to Enthalpy 0.120701 Eh
Thermal correction to Gibbs Free Energy 0.055748 Eh
Sum of electronic and zero-point Energies -3292.734298 Eh
Sum of electronic and thermal Energies -3292.717418 Eh
Sum of electronic and thermal Enthalpies -3292.716474 Eh
Sum of electronic and thermal Free Energies -3292.781427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2188 -0.2551 0.0003 0.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6668 -150.6249 -149.6641 8.7331 0.0002 0.0001

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