GENERAL INFO

Title: 000260762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl4O2
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: -2488.49816494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6630 1.0812 -0.3640 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4395 -133.1780 -137.9047 -7.4946 2.4511 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -2488.49821653 Eh
Zero-point correction 0.152692 Eh
Thermal correction to Energy 0.170012 Eh
Thermal correction to Enthalpy 0.170956 Eh
Thermal correction to Gibbs Free Energy 0.104009 Eh
Sum of electronic and zero-point Energies -2488.345525 Eh
Sum of electronic and thermal Energies -2488.328205 Eh
Sum of electronic and thermal Enthalpies -2488.327261 Eh
Sum of electronic and thermal Free Energies -2488.394207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7043 1.0778 -0.0162 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0308 -132.1204 -138.6058 -7.3168 0.0162 -0.0684

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