GENERAL INFO

Title: 000228655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl3O6
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: -2179.87385290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3516 -1.6866 5.2836 6.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6878 -141.2526 -128.3946 0.5974 2.5660 5.5527

JOB |

Energies

Energy Value Units
SCF Done: -2179.87387841 Eh
Zero-point correction 0.199479 Eh
Thermal correction to Energy 0.218842 Eh
Thermal correction to Enthalpy 0.219786 Eh
Thermal correction to Gibbs Free Energy 0.146125 Eh
Sum of electronic and zero-point Energies -2179.674400 Eh
Sum of electronic and thermal Energies -2179.655037 Eh
Sum of electronic and thermal Enthalpies -2179.654092 Eh
Sum of electronic and thermal Free Energies -2179.727753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 -3.5434 4.8868 6.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4827 -123.8842 -125.3947 -4.5917 -6.0450 -1.5006

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