GENERAL INFO

Title: 000032659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 6 N 4
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: -3287.79719145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7722 3.1448 -0.0689 6.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9201 -149.9276 -144.8442 9.4044 -0.2679 -0.5099

JOB |

Energies

Energy Value Units
SCF Done: -3287.79713483 Eh
Zero-point correction 0.159595 Eh
Thermal correction to Energy 0.178824 Eh
Thermal correction to Enthalpy 0.179768 Eh
Thermal correction to Gibbs Free Energy 0.109019 Eh
Sum of electronic and zero-point Energies -3287.637540 Eh
Sum of electronic and thermal Energies -3287.618311 Eh
Sum of electronic and thermal Enthalpies -3287.617367 Eh
Sum of electronic and thermal Free Energies -3287.688116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9824 5.2283 -0.1343 6.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2467 -137.0829 -144.8256 13.1357 -0.2626 -0.6696

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