GENERAL INFO

Title: 000038308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -3294.20897025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.4274 0.0204 0.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6491 -138.1941 -143.2920 3.8753 1.3746 3.4288

JOB |

Energies

Energy Value Units
SCF Done: -3294.20900776 Eh
Zero-point correction 0.138328 Eh
Thermal correction to Energy 0.156415 Eh
Thermal correction to Enthalpy 0.157359 Eh
Thermal correction to Gibbs Free Energy 0.092074 Eh
Sum of electronic and zero-point Energies -3294.070680 Eh
Sum of electronic and thermal Energies -3294.052593 Eh
Sum of electronic and thermal Enthalpies -3294.051648 Eh
Sum of electronic and thermal Free Energies -3294.116933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2870 0.3174 0.0053 0.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7546 -141.6183 -145.7738 -9.0664 3.0719 5.0924

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