GENERAL INFO

Title: 000223762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl6O2
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: -3256.12373690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7655 -1.8288 0.6295 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8839 -140.7221 -139.7107 -0.7199 -0.1892 -7.0070

JOB |

Energies

Energy Value Units
SCF Done: -3256.12375860 Eh
Zero-point correction 0.131105 Eh
Thermal correction to Energy 0.149733 Eh
Thermal correction to Enthalpy 0.150677 Eh
Thermal correction to Gibbs Free Energy 0.083170 Eh
Sum of electronic and zero-point Energies -3255.992654 Eh
Sum of electronic and thermal Energies -3255.974026 Eh
Sum of electronic and thermal Enthalpies -3255.973082 Eh
Sum of electronic and thermal Free Energies -3256.040589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8304 0.3344 1.8421 2.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7925 -142.0243 -137.2578 -0.2083 1.4800 6.7856

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