GENERAL INFO

Title: 000177864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104923
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: -2375.28988200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9068 1.1964 -0.4298 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8615 -125.6707 -121.6530 14.8890 10.7044 3.8254

JOB |

Energies

Energy Value Units
SCF Done: -2375.28985851 Eh
Zero-point correction 0.143008 Eh
Thermal correction to Energy 0.158619 Eh
Thermal correction to Enthalpy 0.159563 Eh
Thermal correction to Gibbs Free Energy 0.098159 Eh
Sum of electronic and zero-point Energies -2375.146850 Eh
Sum of electronic and thermal Energies -2375.131240 Eh
Sum of electronic and thermal Enthalpies -2375.130296 Eh
Sum of electronic and thermal Free Energies -2375.191700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8550 0.9923 -0.9643 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5031 -117.6365 -126.5896 17.0447 -0.6435 3.7087

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