GENERAL INFO

Title: 000025552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -3219.06319651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0706 -0.4320 0.4919 2.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1519 -135.8305 -139.2530 2.8444 2.8191 0.8415

JOB |

Energies

Energy Value Units
SCF Done: -3219.06315179 Eh
Zero-point correction 0.134771 Eh
Thermal correction to Energy 0.151515 Eh
Thermal correction to Enthalpy 0.152459 Eh
Thermal correction to Gibbs Free Energy 0.089963 Eh
Sum of electronic and zero-point Energies -3218.928381 Eh
Sum of electronic and thermal Energies -3218.911637 Eh
Sum of electronic and thermal Enthalpies -3218.910692 Eh
Sum of electronic and thermal Free Energies -3218.973189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8881 0.9265 -0.5426 2.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1546 -137.4882 -142.0545 2.6647 -4.7401 -0.1598

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