GENERAL INFO

Title: 000190276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 6 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3215.74448274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 -0.1872 -0.8891 1.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4856 -126.9902 -136.7183 -3.5741 1.1000 -1.1444

JOB |

Energies

Energy Value Units
SCF Done: -3215.74440110 Eh
Zero-point correction 0.080924 Eh
Thermal correction to Energy 0.097418 Eh
Thermal correction to Enthalpy 0.098362 Eh
Thermal correction to Gibbs Free Energy 0.031970 Eh
Sum of electronic and zero-point Energies -3215.663478 Eh
Sum of electronic and thermal Energies -3215.646983 Eh
Sum of electronic and thermal Enthalpies -3215.646039 Eh
Sum of electronic and thermal Free Energies -3215.712431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7358 0.0381 -0.8990 1.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4323 -126.6614 -136.8477 -3.4086 -0.2518 -0.7526

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