GENERAL INFO

Title: 000041522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 1
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: -3292.83155231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4289 -2.2427 -0.0073 2.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1857 -147.2958 -149.7752 -8.7392 -0.0331 0.0175

JOB |

Energies

Energy Value Units
SCF Done: -3292.83163908 Eh
Zero-point correction 0.103056 Eh
Thermal correction to Energy 0.119800 Eh
Thermal correction to Enthalpy 0.120745 Eh
Thermal correction to Gibbs Free Energy 0.055730 Eh
Sum of electronic and zero-point Energies -3292.728583 Eh
Sum of electronic and thermal Energies -3292.711839 Eh
Sum of electronic and thermal Enthalpies -3292.710894 Eh
Sum of electronic and thermal Free Energies -3292.775909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 2.3708 0.0037 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3897 -144.1031 -149.7756 9.1383 0.0144 0.0109

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