GENERAL INFO

Title: 000252516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl4O2
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: -2376.68421446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 -2.8857 0.9042 3.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6277 -114.7803 -118.7255 7.1269 -3.0071 -5.8451

JOB |

Energies

Energy Value Units
SCF Done: -2376.68421971 Eh
Zero-point correction 0.178294 Eh
Thermal correction to Energy 0.195631 Eh
Thermal correction to Enthalpy 0.196575 Eh
Thermal correction to Gibbs Free Energy 0.130092 Eh
Sum of electronic and zero-point Energies -2376.505926 Eh
Sum of electronic and thermal Energies -2376.488589 Eh
Sum of electronic and thermal Enthalpies -2376.487645 Eh
Sum of electronic and thermal Free Energies -2376.554127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5148 2.8438 -0.9447 3.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2814 -112.6671 -118.6065 -4.7438 2.3223 -6.2069

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