GENERAL INFO

Title: 000287036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl6O3
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: -3214.77580174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 -0.0936 -3.1417 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8921 -130.6346 -121.6134 -0.0841 -3.9328 0.1343

JOB |

Energies

Energy Value Units
SCF Done: -3214.77570021 Eh
Zero-point correction 0.073051 Eh
Thermal correction to Energy 0.089214 Eh
Thermal correction to Enthalpy 0.090158 Eh
Thermal correction to Gibbs Free Energy 0.028578 Eh
Sum of electronic and zero-point Energies -3214.702649 Eh
Sum of electronic and thermal Energies -3214.686487 Eh
Sum of electronic and thermal Enthalpies -3214.685542 Eh
Sum of electronic and thermal Free Energies -3214.747123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0890 -3.1776 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6345 -125.7394 -119.9926 0.0084 0.0329 4.3650

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