GENERAL INFO

Title: 000296636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl3N3
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: -1773.44925738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7855 2.4087 0.0008 3.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2760 -87.8844 -88.4929 9.6059 0.0078 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1773.44919698 Eh
Zero-point correction 0.071819 Eh
Thermal correction to Energy 0.083001 Eh
Thermal correction to Enthalpy 0.083945 Eh
Thermal correction to Gibbs Free Energy 0.031838 Eh
Sum of electronic and zero-point Energies -1773.377378 Eh
Sum of electronic and thermal Energies -1773.366196 Eh
Sum of electronic and thermal Enthalpies -1773.365252 Eh
Sum of electronic and thermal Free Energies -1773.417359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9620 -2.1889 -0.0004 3.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6435 -88.1002 -88.4926 10.8078 -0.0033 -0.0001

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