GENERAL INFO

Title: 000034140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21437
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: -2375.27451634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 -2.3528 0.0064 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8808 -126.8706 -124.2063 0.0379 1.6682 -0.0834

JOB |

Energies

Energy Value Units
SCF Done: -2375.27451975 Eh
Zero-point correction 0.142632 Eh
Thermal correction to Energy 0.158197 Eh
Thermal correction to Enthalpy 0.159141 Eh
Thermal correction to Gibbs Free Energy 0.096062 Eh
Sum of electronic and zero-point Energies -2375.131888 Eh
Sum of electronic and thermal Energies -2375.116323 Eh
Sum of electronic and thermal Enthalpies -2375.115379 Eh
Sum of electronic and thermal Free Energies -2375.178458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 -2.3527 -0.0165 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8157 -126.0444 -124.2703 -0.0622 1.8275 0.0861

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