GENERAL INFO

Title: 000155919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.34965651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3389 -1.2908 0.0011 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6449 -92.0043 -88.7747 -0.7806 0.0033 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1798.34966944 Eh
Zero-point correction 0.083708 Eh
Thermal correction to Energy 0.093684 Eh
Thermal correction to Enthalpy 0.094628 Eh
Thermal correction to Gibbs Free Energy 0.046865 Eh
Sum of electronic and zero-point Energies -1798.265961 Eh
Sum of electronic and thermal Energies -1798.255985 Eh
Sum of electronic and thermal Enthalpies -1798.255041 Eh
Sum of electronic and thermal Free Energies -1798.302804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1843 -1.6348 0.0011 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9930 -90.9533 -88.7745 -3.2569 0.0039 -0.0008

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