GENERAL INFO

Title: 000280555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl4O3
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: -2449.45948158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1099 0.6679 1.4931 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4663 -116.5598 -128.0044 -1.0817 -3.2395 -5.4248

JOB |

Energies

Energy Value Units
SCF Done: -2449.45951691 Eh
Zero-point correction 0.136989 Eh
Thermal correction to Energy 0.154792 Eh
Thermal correction to Enthalpy 0.155737 Eh
Thermal correction to Gibbs Free Energy 0.089100 Eh
Sum of electronic and zero-point Energies -2449.322528 Eh
Sum of electronic and thermal Energies -2449.304724 Eh
Sum of electronic and thermal Enthalpies -2449.303780 Eh
Sum of electronic and thermal Free Energies -2449.370417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 0.5434 -1.5465 1.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2815 -115.5877 -128.9797 -0.9894 -4.5845 3.4690

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