GENERAL INFO

Title: 000006443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1686.62061849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0676 0.3081 -1.6950 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3163 -73.2035 -76.9890 4.8135 -0.8980 0.0921

JOB |

Energies

Energy Value Units
SCF Done: -1686.62052985 Eh
Zero-point correction 0.109695 Eh
Thermal correction to Energy 0.120755 Eh
Thermal correction to Enthalpy 0.121699 Eh
Thermal correction to Gibbs Free Energy 0.072751 Eh
Sum of electronic and zero-point Energies -1686.510835 Eh
Sum of electronic and thermal Energies -1686.499775 Eh
Sum of electronic and thermal Enthalpies -1686.498831 Eh
Sum of electronic and thermal Free Energies -1686.547779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1840 0.1953 -1.7031 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0206 -69.1876 -76.8352 3.8698 -1.0535 -0.4991

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