GENERAL INFO

Title: 000252641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl4O2
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: -2336.26774050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 -1.9445 2.1828 3.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0275 -114.8248 -117.0298 10.1808 1.2683 0.9816

JOB |

Energies

Energy Value Units
SCF Done: -2336.26780981 Eh
Zero-point correction 0.129596 Eh
Thermal correction to Energy 0.144513 Eh
Thermal correction to Enthalpy 0.145457 Eh
Thermal correction to Gibbs Free Energy 0.083945 Eh
Sum of electronic and zero-point Energies -2336.138214 Eh
Sum of electronic and thermal Energies -2336.123297 Eh
Sum of electronic and thermal Enthalpies -2336.122353 Eh
Sum of electronic and thermal Free Energies -2336.183864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8065 2.9069 -1.0032 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7429 -112.2185 -113.9949 -11.8006 -4.9385 2.0215

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