GENERAL INFO

Title: 000177912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104884
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: -2375.28553884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3151 3.6435 -0.0101 4.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0479 -119.2618 -122.0919 16.8377 -9.7857 -4.5882

JOB |

Energies

Energy Value Units
SCF Done: -2375.28552441 Eh
Zero-point correction 0.143078 Eh
Thermal correction to Energy 0.158632 Eh
Thermal correction to Enthalpy 0.159576 Eh
Thermal correction to Gibbs Free Energy 0.098342 Eh
Sum of electronic and zero-point Energies -2375.142447 Eh
Sum of electronic and thermal Energies -2375.126892 Eh
Sum of electronic and thermal Enthalpies -2375.125948 Eh
Sum of electronic and thermal Free Energies -2375.187182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9086 3.1990 -2.1809 4.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1481 -109.8937 -125.4275 -17.0073 2.7787 -0.8097

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