GENERAL INFO

Title: 000091721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58909
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: -4137.63843527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 0.0001 0.0000 1.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3494 -171.1775 -166.8461 0.0001 -0.0002 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -4137.63843529 Eh
Zero-point correction 0.100587 Eh
Thermal correction to Energy 0.120314 Eh
Thermal correction to Enthalpy 0.121258 Eh
Thermal correction to Gibbs Free Energy 0.048985 Eh
Sum of electronic and zero-point Energies -4137.537849 Eh
Sum of electronic and thermal Energies -4137.518121 Eh
Sum of electronic and thermal Enthalpies -4137.517177 Eh
Sum of electronic and thermal Free Energies -4137.589450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3198 0.0001 -0.0001 1.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8018 -171.1775 -166.8460 0.0006 0.0002 -0.0016

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