GENERAL INFO

Title: 000246591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl4O2
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: -2375.52588665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3883 -1.7371 0.9836 2.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4260 -117.9768 -118.0108 5.5292 -3.8881 -9.5258

JOB |

Energies

Energy Value Units
SCF Done: -2375.52585859 Eh
Zero-point correction 0.156037 Eh
Thermal correction to Energy 0.172981 Eh
Thermal correction to Enthalpy 0.173926 Eh
Thermal correction to Gibbs Free Energy 0.107551 Eh
Sum of electronic and zero-point Energies -2375.369822 Eh
Sum of electronic and thermal Energies -2375.352877 Eh
Sum of electronic and thermal Enthalpies -2375.351933 Eh
Sum of electronic and thermal Free Energies -2375.418308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4920 1.6272 1.1173 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9372 -119.1839 -116.5193 5.4912 4.5123 9.4974

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