GENERAL INFO

Title: 000045946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 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: -1379.23973635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7359 -3.0168 0.0004 3.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1831 -77.9939 -92.7209 -13.2644 0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1379.23981653 Eh
Zero-point correction 0.129097 Eh
Thermal correction to Energy 0.139946 Eh
Thermal correction to Enthalpy 0.140890 Eh
Thermal correction to Gibbs Free Energy 0.091923 Eh
Sum of electronic and zero-point Energies -1379.110720 Eh
Sum of electronic and thermal Energies -1379.099871 Eh
Sum of electronic and thermal Enthalpies -1379.098927 Eh
Sum of electronic and thermal Free Energies -1379.147893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3810 3.1945 0.0004 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6657 -73.9287 -92.7202 -12.3440 -0.0020 0.0009

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