GENERAL INFO

Title: 000261828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl3NO2
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: -1740.62918947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3998 -1.6649 -2.5328 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2060 -89.8083 -74.7589 -0.9131 -0.0430 -0.3764

JOB |

Energies

Energy Value Units
SCF Done: -1740.62921535 Eh
Zero-point correction 0.104578 Eh
Thermal correction to Energy 0.115819 Eh
Thermal correction to Enthalpy 0.116764 Eh
Thermal correction to Gibbs Free Energy 0.065537 Eh
Sum of electronic and zero-point Energies -1740.524637 Eh
Sum of electronic and thermal Energies -1740.513396 Eh
Sum of electronic and thermal Enthalpies -1740.512452 Eh
Sum of electronic and thermal Free Energies -1740.563679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 1.6612 -2.5667 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9874 -90.8886 -74.9106 -0.0168 -0.0173 1.4083

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