GENERAL INFO

Title: 000039971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2375.29015826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 1.5478 -0.8256 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4426 -128.4028 -125.4663 6.7716 -13.8963 -1.7864

JOB |

Energies

Energy Value Units
SCF Done: -2375.29015902 Eh
Zero-point correction 0.142589 Eh
Thermal correction to Energy 0.158349 Eh
Thermal correction to Enthalpy 0.159293 Eh
Thermal correction to Gibbs Free Energy 0.097277 Eh
Sum of electronic and zero-point Energies -2375.147570 Eh
Sum of electronic and thermal Energies -2375.131810 Eh
Sum of electronic and thermal Enthalpies -2375.130866 Eh
Sum of electronic and thermal Free Energies -2375.192882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 -1.5373 -0.8538 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5025 -128.4766 -124.3232 6.5570 14.3949 1.9645

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