GENERAL INFO

Title: 000164681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1718.48761696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 0.0000 -0.0002 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4836 -65.4742 -80.4890 -0.0010 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1718.48761696 Eh
Zero-point correction 0.067683 Eh
Thermal correction to Energy 0.077734 Eh
Thermal correction to Enthalpy 0.078678 Eh
Thermal correction to Gibbs Free Energy 0.030658 Eh
Sum of electronic and zero-point Energies -1718.419934 Eh
Sum of electronic and thermal Energies -1718.409883 Eh
Sum of electronic and thermal Enthalpies -1718.408939 Eh
Sum of electronic and thermal Free Energies -1718.456959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3870 0.0002 0.0001 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1513 -65.4742 -80.4890 -0.0011 0.0005 0.0006

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