GENERAL INFO

Title: 000220279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl5O3
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: -2910.02557383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2635 0.2359 -0.2630 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0185 -136.8592 -142.6777 -1.1315 4.1875 0.3950

JOB |

Energies

Energy Value Units
SCF Done: -2910.02554887 Eh
Zero-point correction 0.150247 Eh
Thermal correction to Energy 0.169750 Eh
Thermal correction to Enthalpy 0.170694 Eh
Thermal correction to Gibbs Free Energy 0.098737 Eh
Sum of electronic and zero-point Energies -2909.875302 Eh
Sum of electronic and thermal Energies -2909.855799 Eh
Sum of electronic and thermal Enthalpies -2909.854854 Eh
Sum of electronic and thermal Free Energies -2909.926812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2718 -0.1031 0.2467 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3273 -136.9205 -142.7196 0.1886 -4.2674 0.5126

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