GENERAL INFO

Title: 000189536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 8 O 1
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: -4212.75487877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0007 -1.8785 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6830 -171.3852 -173.1830 -4.8511 0.0032 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -4212.75488004 Eh
Zero-point correction 0.103876 Eh
Thermal correction to Energy 0.124718 Eh
Thermal correction to Enthalpy 0.125663 Eh
Thermal correction to Gibbs Free Energy 0.050543 Eh
Sum of electronic and zero-point Energies -4212.651004 Eh
Sum of electronic and thermal Energies -4212.630162 Eh
Sum of electronic and thermal Enthalpies -4212.629217 Eh
Sum of electronic and thermal Free Energies -4212.704337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0024 -1.8785 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7056 -171.3628 -172.9350 -4.8272 -0.0056 0.0045

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