GENERAL INFO

Title: 000185060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 8 O 2
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: -4287.89575434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 -0.7784 0.0496 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2637 -181.4734 -180.4412 -9.4386 0.6135 0.0788

JOB |

Energies

Energy Value Units
SCF Done: -4287.89578801 Eh
Zero-point correction 0.107873 Eh
Thermal correction to Energy 0.129849 Eh
Thermal correction to Enthalpy 0.130793 Eh
Thermal correction to Gibbs Free Energy 0.052425 Eh
Sum of electronic and zero-point Energies -4287.787915 Eh
Sum of electronic and thermal Energies -4287.765939 Eh
Sum of electronic and thermal Enthalpies -4287.764995 Eh
Sum of electronic and thermal Free Energies -4287.843363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 0.0039 -0.7764 0.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1026 -180.4337 -180.4339 0.0321 -9.6100 -0.0083

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