GENERAL INFO

Title: 000091722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58903
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: -4137.63281371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4261 0.0000 0.0000 1.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2035 -171.0469 -166.9072 -0.0007 0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -4137.63281372 Eh
Zero-point correction 0.100639 Eh
Thermal correction to Energy 0.120349 Eh
Thermal correction to Enthalpy 0.121293 Eh
Thermal correction to Gibbs Free Energy 0.047366 Eh
Sum of electronic and zero-point Energies -4137.532175 Eh
Sum of electronic and thermal Energies -4137.512465 Eh
Sum of electronic and thermal Enthalpies -4137.511520 Eh
Sum of electronic and thermal Free Energies -4137.585448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4261 0.0002 -0.0001 1.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2999 -171.0469 -166.9072 -0.0003 0.0012 0.0027

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