GENERAL INFO

Title: 000286730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl4O2
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: -2297.00452890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 -0.0004 -1.7887 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3323 -110.5911 -112.4633 -0.0009 -6.4909 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2297.00453217 Eh
Zero-point correction 0.100412 Eh
Thermal correction to Energy 0.114972 Eh
Thermal correction to Enthalpy 0.115917 Eh
Thermal correction to Gibbs Free Energy 0.056124 Eh
Sum of electronic and zero-point Energies -2296.904120 Eh
Sum of electronic and thermal Energies -2296.889560 Eh
Sum of electronic and thermal Enthalpies -2296.888616 Eh
Sum of electronic and thermal Free Energies -2296.948408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 0.0002 -1.7947 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1809 -110.5910 -112.3813 0.0025 7.0637 0.0020

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