GENERAL INFO

Title: 000032639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 6 N 4 O 1
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: -3323.67736861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8681 -0.4329 1.0889 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6737 -158.5207 -141.4454 -3.7948 6.3959 1.4199

JOB |

Energies

Energy Value Units
SCF Done: -3323.67726243 Eh
Zero-point correction 0.136627 Eh
Thermal correction to Energy 0.155423 Eh
Thermal correction to Enthalpy 0.156367 Eh
Thermal correction to Gibbs Free Energy 0.085460 Eh
Sum of electronic and zero-point Energies -3323.540635 Eh
Sum of electronic and thermal Energies -3323.521839 Eh
Sum of electronic and thermal Enthalpies -3323.520895 Eh
Sum of electronic and thermal Free Energies -3323.591802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3770 -2.5843 1.0992 6.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9377 -154.0981 -141.6031 11.9018 -5.7087 -5.5314

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