GENERAL INFO

Title: 000075284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -2221.85706530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9988 2.3920 -1.7498 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2905 -99.9637 -103.6829 3.2901 -3.4609 0.4749

JOB |

Energies

Energy Value Units
SCF Done: -2221.85710539 Eh
Zero-point correction 0.097348 Eh
Thermal correction to Energy 0.110083 Eh
Thermal correction to Enthalpy 0.111027 Eh
Thermal correction to Gibbs Free Energy 0.055292 Eh
Sum of electronic and zero-point Energies -2221.759757 Eh
Sum of electronic and thermal Energies -2221.747022 Eh
Sum of electronic and thermal Enthalpies -2221.746078 Eh
Sum of electronic and thermal Free Energies -2221.801814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7777 -2.6024 1.8150 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6385 -100.3741 -103.9883 -3.5848 3.4032 0.9115

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