GENERAL INFO

Title: 000276356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl4O3
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: -2491.04394771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2410 4.2718 1.1773 4.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5254 -135.4076 -128.2416 0.1565 -0.7823 2.0383

JOB |

Energies

Energy Value Units
SCF Done: -2491.04397187 Eh
Zero-point correction 0.209402 Eh
Thermal correction to Energy 0.229551 Eh
Thermal correction to Enthalpy 0.230495 Eh
Thermal correction to Gibbs Free Energy 0.159874 Eh
Sum of electronic and zero-point Energies -2490.834570 Eh
Sum of electronic and thermal Energies -2490.814421 Eh
Sum of electronic and thermal Enthalpies -2490.813477 Eh
Sum of electronic and thermal Free Energies -2490.884098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4917 -4.6791 -0.7348 4.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4750 -133.7698 -128.3540 1.8849 0.8106 2.7607

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