GENERAL INFO

Title: 000284977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl6O2
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: -3180.06916733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 1.3306 -1.1701 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9432 -124.2153 -129.1725 3.6208 4.4425 1.4300

JOB |

Energies

Energy Value Units
SCF Done: -3180.06918233 Eh
Zero-point correction 0.119098 Eh
Thermal correction to Energy 0.136836 Eh
Thermal correction to Enthalpy 0.137781 Eh
Thermal correction to Gibbs Free Energy 0.067664 Eh
Sum of electronic and zero-point Energies -3179.950084 Eh
Sum of electronic and thermal Energies -3179.932346 Eh
Sum of electronic and thermal Enthalpies -3179.931402 Eh
Sum of electronic and thermal Free Energies -3180.001518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3858 1.5684 0.8554 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0661 -125.5629 -127.4515 -2.1050 2.7941 -2.9901

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