GENERAL INFO

Title: 000261772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2O2
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: -1569.74670639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 1.6957 -0.1978 2.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0326 -109.4598 -111.1251 -4.9218 0.4087 0.1214

JOB |

Energies

Energy Value Units
SCF Done: -1569.74671326 Eh
Zero-point correction 0.172225 Eh
Thermal correction to Energy 0.186799 Eh
Thermal correction to Enthalpy 0.187744 Eh
Thermal correction to Gibbs Free Energy 0.130072 Eh
Sum of electronic and zero-point Energies -1569.574488 Eh
Sum of electronic and thermal Energies -1569.559914 Eh
Sum of electronic and thermal Enthalpies -1569.558970 Eh
Sum of electronic and thermal Free Energies -1569.616641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3614 1.6911 0.1503 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8914 -109.1471 -111.1150 5.2378 0.5199 -0.1211

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