GENERAL INFO

Title: 000016495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12375
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: -4137.63910745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6631 -173.1367 -173.1406 0.0001 -0.0054 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4137.63910744 Eh
Zero-point correction 0.100556 Eh
Thermal correction to Energy 0.120320 Eh
Thermal correction to Enthalpy 0.121264 Eh
Thermal correction to Gibbs Free Energy 0.048780 Eh
Sum of electronic and zero-point Energies -4137.538552 Eh
Sum of electronic and thermal Energies -4137.518788 Eh
Sum of electronic and thermal Enthalpies -4137.517844 Eh
Sum of electronic and thermal Free Energies -4137.590328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6631 -173.1406 -173.1367 -0.0036 0.0001 0.0000

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