GENERAL INFO

Title: 000110245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 3
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: -1873.53679322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 1.3837 -1.1701 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7715 -85.6610 -98.8335 2.5462 -6.5813 0.5521

JOB |

Energies

Energy Value Units
SCF Done: -1873.53678365 Eh
Zero-point correction 0.086338 Eh
Thermal correction to Energy 0.098933 Eh
Thermal correction to Enthalpy 0.099877 Eh
Thermal correction to Gibbs Free Energy 0.045713 Eh
Sum of electronic and zero-point Energies -1873.450446 Eh
Sum of electronic and thermal Energies -1873.437850 Eh
Sum of electronic and thermal Enthalpies -1873.436906 Eh
Sum of electronic and thermal Free Energies -1873.491070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2186 -1.1653 1.2260 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8672 -84.7828 -99.0785 -0.9739 6.9421 -1.0497

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