GENERAL INFO

Title: 000232809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2O2
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: -1568.55872421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5969 -2.2286 -0.0005 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6128 -117.4133 -113.2330 0.1420 0.0007 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1568.55872489 Eh
Zero-point correction 0.151276 Eh
Thermal correction to Energy 0.164486 Eh
Thermal correction to Enthalpy 0.165430 Eh
Thermal correction to Gibbs Free Energy 0.110646 Eh
Sum of electronic and zero-point Energies -1568.407449 Eh
Sum of electronic and thermal Energies -1568.394239 Eh
Sum of electronic and thermal Enthalpies -1568.393295 Eh
Sum of electronic and thermal Free Energies -1568.448079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6506 2.1645 -0.0005 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1360 -118.0173 -113.2330 0.2255 -0.0008 0.0015

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