GENERAL INFO

Title: 000107734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 8
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: -4066.32123268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5886 -0.2986 0.6092 1.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7853 -171.0750 -160.6934 -0.4361 -2.2007 -1.0254

JOB |

Energies

Energy Value Units
SCF Done: -4066.32120712 Eh
Zero-point correction 0.181502 Eh
Thermal correction to Energy 0.201095 Eh
Thermal correction to Enthalpy 0.202039 Eh
Thermal correction to Gibbs Free Energy 0.132785 Eh
Sum of electronic and zero-point Energies -4066.139705 Eh
Sum of electronic and thermal Energies -4066.120112 Eh
Sum of electronic and thermal Enthalpies -4066.119168 Eh
Sum of electronic and thermal Free Energies -4066.188422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 0.3487 -0.6464 1.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6796 -171.0269 -160.5162 0.4329 1.9400 -1.2515

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