GENERAL INFO

Title: 000181731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 O 1
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: -2375.29407264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8782 -0.2447 1.0148 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7769 -117.9922 -122.4841 1.3647 -3.4431 -6.2693

JOB |

Energies

Energy Value Units
SCF Done: -2375.29406131 Eh
Zero-point correction 0.143400 Eh
Thermal correction to Energy 0.158826 Eh
Thermal correction to Enthalpy 0.159770 Eh
Thermal correction to Gibbs Free Energy 0.098781 Eh
Sum of electronic and zero-point Energies -2375.150662 Eh
Sum of electronic and thermal Energies -2375.135236 Eh
Sum of electronic and thermal Enthalpies -2375.134291 Eh
Sum of electronic and thermal Free Energies -2375.195280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9348 -0.6710 -0.6507 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0736 -113.2526 -126.9124 -0.5502 -2.1324 -0.8271

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