GENERAL INFO

Title: 000053176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33533
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: -3292.83502515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 -1.5857 0.0008 1.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1222 -151.2076 -149.7298 0.5929 -0.0022 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -3292.83502862 Eh
Zero-point correction 0.102773 Eh
Thermal correction to Energy 0.119584 Eh
Thermal correction to Enthalpy 0.120528 Eh
Thermal correction to Gibbs Free Energy 0.055379 Eh
Sum of electronic and zero-point Energies -3292.732256 Eh
Sum of electronic and thermal Energies -3292.715444 Eh
Sum of electronic and thermal Enthalpies -3292.714500 Eh
Sum of electronic and thermal Free Energies -3292.779649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7878 1.5912 0.0001 1.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9591 -150.4130 -149.7298 -0.2307 0.0014 -0.0006

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