GENERAL INFO

Title: 000224164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl6O4
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: -3444.53085059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8704 -1.6581 -0.9883 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6711 -148.2724 -162.0919 -4.0523 0.1465 6.6700

JOB |

Energies

Energy Value Units
SCF Done: -3444.53092538 Eh
Zero-point correction 0.145500 Eh
Thermal correction to Energy 0.166665 Eh
Thermal correction to Enthalpy 0.167609 Eh
Thermal correction to Gibbs Free Energy 0.093623 Eh
Sum of electronic and zero-point Energies -3444.385425 Eh
Sum of electronic and thermal Energies -3444.364260 Eh
Sum of electronic and thermal Enthalpies -3444.363316 Eh
Sum of electronic and thermal Free Energies -3444.437302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8250 1.9888 0.3394 4.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7039 -144.6240 -163.9710 5.6873 -2.7188 2.9349

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