GENERAL INFO

Title: 000235564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2O2
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: -1606.62774146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7623 -122.0164 -117.5165 -12.6581 0.0000 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1606.62781807 Eh
Zero-point correction 0.156912 Eh
Thermal correction to Energy 0.170939 Eh
Thermal correction to Enthalpy 0.171883 Eh
Thermal correction to Gibbs Free Energy 0.114981 Eh
Sum of electronic and zero-point Energies -1606.470906 Eh
Sum of electronic and thermal Energies -1606.456879 Eh
Sum of electronic and thermal Enthalpies -1606.455935 Eh
Sum of electronic and thermal Free Energies -1606.512837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4114 -120.3608 -117.5182 -13.1444 -0.0001 -0.0018

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