GENERAL INFO

Title: 000036185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.15017001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4420 -0.5214 1.1095 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9250 -115.5963 -118.9852 -3.9391 -3.3733 3.2786

JOB |

Energies

Energy Value Units
SCF Done: -2300.15013510 Eh
Zero-point correction 0.139447 Eh
Thermal correction to Energy 0.153784 Eh
Thermal correction to Enthalpy 0.154728 Eh
Thermal correction to Gibbs Free Energy 0.095867 Eh
Sum of electronic and zero-point Energies -2300.010688 Eh
Sum of electronic and thermal Energies -2299.996351 Eh
Sum of electronic and thermal Enthalpies -2299.995407 Eh
Sum of electronic and thermal Free Energies -2300.054268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 -0.1241 -1.2459 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0573 -113.1746 -120.8573 3.6643 -1.4454 -1.0023

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