GENERAL INFO

Title: 000294871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Cl4O6
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: -2749.77029013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7010 -0.2847 0.8537 1.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9008 -172.6996 -140.8166 -0.7355 1.0055 -2.7944

JOB |

Energies

Energy Value Units
SCF Done: -2749.77033037 Eh
Zero-point correction 0.141143 Eh
Thermal correction to Energy 0.160106 Eh
Thermal correction to Enthalpy 0.161050 Eh
Thermal correction to Gibbs Free Energy 0.093321 Eh
Sum of electronic and zero-point Energies -2749.629188 Eh
Sum of electronic and thermal Energies -2749.610224 Eh
Sum of electronic and thermal Enthalpies -2749.609280 Eh
Sum of electronic and thermal Free Energies -2749.677010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -0.1457 -0.7317 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5528 -172.9754 -141.3558 -2.2355 -6.7598 2.4123

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