GENERAL INFO

Title: 000042540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 2
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: -3367.95539768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3049 -152.7457 -154.9812 -4.1278 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3367.95539471 Eh
Zero-point correction 0.105826 Eh
Thermal correction to Energy 0.123879 Eh
Thermal correction to Enthalpy 0.124823 Eh
Thermal correction to Gibbs Free Energy 0.057421 Eh
Sum of electronic and zero-point Energies -3367.849568 Eh
Sum of electronic and thermal Energies -3367.831516 Eh
Sum of electronic and thermal Enthalpies -3367.830572 Eh
Sum of electronic and thermal Free Energies -3367.897974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5361 -152.5155 -154.9809 3.6885 0.0001 0.0006

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