GENERAL INFO

Title: 000186185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -3677.64048620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7089 -0.7586 -2.7730 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7810 -188.5413 -197.0291 -8.1177 0.8809 3.8561

JOB |

Energies

Energy Value Units
SCF Done: -3677.64048593 Eh
Zero-point correction 0.270880 Eh
Thermal correction to Energy 0.297260 Eh
Thermal correction to Enthalpy 0.298204 Eh
Thermal correction to Gibbs Free Energy 0.211978 Eh
Sum of electronic and zero-point Energies -3677.369606 Eh
Sum of electronic and thermal Energies -3677.343226 Eh
Sum of electronic and thermal Enthalpies -3677.342282 Eh
Sum of electronic and thermal Free Energies -3677.428508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 0.7805 2.7022 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7914 -185.9196 -197.0362 5.8093 -3.4893 3.2628

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