GENERAL INFO

Title: 000034897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -3209.31159488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1596 3.9681 -0.3558 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4868 -114.8053 -135.5196 -6.9246 2.9528 -7.3120

JOB |

Energies

Energy Value Units
SCF Done: -3209.31159397 Eh
Zero-point correction 0.105645 Eh
Thermal correction to Energy 0.122607 Eh
Thermal correction to Enthalpy 0.123551 Eh
Thermal correction to Gibbs Free Energy 0.056851 Eh
Sum of electronic and zero-point Energies -3209.205949 Eh
Sum of electronic and thermal Energies -3209.188987 Eh
Sum of electronic and thermal Enthalpies -3209.188043 Eh
Sum of electronic and thermal Free Energies -3209.254743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 3.9700 -0.3645 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3929 -112.0829 -135.0844 -4.9854 2.1754 -8.5190

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