GENERAL INFO

Title: 000244463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl7O4
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: -3789.74776675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5960 -1.4971 1.3581 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8384 -151.0817 -155.7492 0.0914 -2.9410 -0.6609

JOB |

Energies

Energy Value Units
SCF Done: -3789.74780870 Eh
Zero-point correction 0.118050 Eh
Thermal correction to Energy 0.139007 Eh
Thermal correction to Enthalpy 0.139952 Eh
Thermal correction to Gibbs Free Energy 0.061493 Eh
Sum of electronic and zero-point Energies -3789.629759 Eh
Sum of electronic and thermal Energies -3789.608801 Eh
Sum of electronic and thermal Enthalpies -3789.607857 Eh
Sum of electronic and thermal Free Energies -3789.686316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2849 2.0876 -0.0488 2.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6385 -149.3342 -155.0830 -0.7256 3.0823 1.7945

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