GENERAL INFO

Title: 000038251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25024
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: -3367.95485658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 0.0000 0.0001 0.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3115 -153.4044 -154.9851 0.0008 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3367.95485658 Eh
Zero-point correction 0.105960 Eh
Thermal correction to Energy 0.123993 Eh
Thermal correction to Enthalpy 0.124937 Eh
Thermal correction to Gibbs Free Energy 0.057543 Eh
Sum of electronic and zero-point Energies -3367.848896 Eh
Sum of electronic and thermal Energies -3367.830863 Eh
Sum of electronic and thermal Enthalpies -3367.829919 Eh
Sum of electronic and thermal Free Energies -3367.897313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2447 0.0000 -0.0001 0.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2319 -153.4044 -154.9851 -0.0001 -0.0001 0.0001

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