GENERAL INFO

Title: 000190231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 6 O 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: -3294.17929188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3557 1.3753 0.6760 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9922 -150.3834 -144.0159 -4.3946 6.2968 -1.0076

JOB |

Energies

Energy Value Units
SCF Done: -3294.17925529 Eh
Zero-point correction 0.139801 Eh
Thermal correction to Energy 0.156939 Eh
Thermal correction to Enthalpy 0.157884 Eh
Thermal correction to Gibbs Free Energy 0.094581 Eh
Sum of electronic and zero-point Energies -3294.039454 Eh
Sum of electronic and thermal Energies -3294.022316 Eh
Sum of electronic and thermal Enthalpies -3294.021372 Eh
Sum of electronic and thermal Free Energies -3294.084674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 -1.3532 -0.7807 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1839 -149.8299 -145.8476 5.4065 -6.3504 -0.4950

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