GENERAL INFO

Title: 000224158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl6O2
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: -3140.85349331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0198 0.0004 1.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6090 -125.7404 -124.5230 -0.0043 6.7718 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3140.85345744 Eh
Zero-point correction 0.091709 Eh
Thermal correction to Energy 0.108082 Eh
Thermal correction to Enthalpy 0.109026 Eh
Thermal correction to Gibbs Free Energy 0.043818 Eh
Sum of electronic and zero-point Energies -3140.761748 Eh
Sum of electronic and thermal Energies -3140.745375 Eh
Sum of electronic and thermal Enthalpies -3140.744431 Eh
Sum of electronic and thermal Free Energies -3140.809639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.0193 0.0000 1.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9768 -125.8582 -126.1568 -0.0001 -7.9328 -0.0002

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