GENERAL INFO

Title: 000285829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl3O3
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: -1761.72939790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 1.9428 -1.1492 2.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7629 -83.2823 -76.9202 -6.9259 2.7589 0.2507

JOB |

Energies

Energy Value Units
SCF Done: -1761.72945432 Eh
Zero-point correction 0.113754 Eh
Thermal correction to Energy 0.125896 Eh
Thermal correction to Enthalpy 0.126841 Eh
Thermal correction to Gibbs Free Energy 0.073486 Eh
Sum of electronic and zero-point Energies -1761.615700 Eh
Sum of electronic and thermal Energies -1761.603558 Eh
Sum of electronic and thermal Enthalpies -1761.602614 Eh
Sum of electronic and thermal Free Energies -1761.655969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3430 -2.2329 0.1857 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5349 -81.4081 -77.9350 8.7154 0.3161 -2.4543

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