GENERAL INFO

Title: 000229465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3Cl6NO2
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: -3118.82501883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2744 -1.7170 2.0979 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2554 -122.9296 -113.3866 -1.3024 -0.2846 1.3810

JOB |

Energies

Energy Value Units
SCF Done: -3118.82512656 Eh
Zero-point correction 0.074629 Eh
Thermal correction to Energy 0.089131 Eh
Thermal correction to Enthalpy 0.090075 Eh
Thermal correction to Gibbs Free Energy 0.030825 Eh
Sum of electronic and zero-point Energies -3118.750497 Eh
Sum of electronic and thermal Energies -3118.735995 Eh
Sum of electronic and thermal Enthalpies -3118.735051 Eh
Sum of electronic and thermal Free Energies -3118.794302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1891 -0.0618 2.7478 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1409 -117.4884 -119.6857 -1.2809 -0.7596 -5.5171

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