GENERAL INFO

Title: 000247815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150990
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: -1569.74977903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1959 -0.5388 1.1740 1.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4125 -113.2738 -104.4757 1.0841 -2.8126 -5.1446

JOB |

Energies

Energy Value Units
SCF Done: -1569.74982402 Eh
Zero-point correction 0.172018 Eh
Thermal correction to Energy 0.186704 Eh
Thermal correction to Enthalpy 0.187649 Eh
Thermal correction to Gibbs Free Energy 0.127296 Eh
Sum of electronic and zero-point Energies -1569.577806 Eh
Sum of electronic and thermal Energies -1569.563120 Eh
Sum of electronic and thermal Enthalpies -1569.562175 Eh
Sum of electronic and thermal Free Energies -1569.622528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2116 -1.2774 -0.0141 1.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4643 -102.2314 -115.6376 2.8176 0.0262 -0.2629

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