GENERAL INFO

Title: 000037251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 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: -4137.63438976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3464 1.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4649 -169.4086 -168.8875 0.6724 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4137.63438986 Eh
Zero-point correction 0.100719 Eh
Thermal correction to Energy 0.120391 Eh
Thermal correction to Enthalpy 0.121335 Eh
Thermal correction to Gibbs Free Energy 0.048706 Eh
Sum of electronic and zero-point Energies -4137.533671 Eh
Sum of electronic and thermal Energies -4137.513999 Eh
Sum of electronic and thermal Enthalpies -4137.513054 Eh
Sum of electronic and thermal Free Energies -4137.585684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3464 0.0000 1.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4653 -168.5515 -169.4083 0.0000 0.6705 0.0000

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