GENERAL INFO

Title: 000039253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26397
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: -4137.63657517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2736 0.6046 1.2533 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9589 -169.2004 -168.0787 0.4950 -4.5115 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -4137.63654185 Eh
Zero-point correction 0.100541 Eh
Thermal correction to Energy 0.120289 Eh
Thermal correction to Enthalpy 0.121233 Eh
Thermal correction to Gibbs Free Energy 0.048335 Eh
Sum of electronic and zero-point Energies -4137.536001 Eh
Sum of electronic and thermal Energies -4137.516253 Eh
Sum of electronic and thermal Enthalpies -4137.515309 Eh
Sum of electronic and thermal Free Energies -4137.588207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2421 -0.6431 1.2655 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0001 -169.1333 -167.5924 0.2118 4.5857 -0.1178

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