GENERAL INFO

Title: 000042669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29736
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: -3367.95428584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 0.5451 0.0001 1.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9932 -157.4256 -154.9820 -0.9046 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3367.95428735 Eh
Zero-point correction 0.105902 Eh
Thermal correction to Energy 0.123985 Eh
Thermal correction to Enthalpy 0.124929 Eh
Thermal correction to Gibbs Free Energy 0.057539 Eh
Sum of electronic and zero-point Energies -3367.848385 Eh
Sum of electronic and thermal Energies -3367.830303 Eh
Sum of electronic and thermal Enthalpies -3367.829358 Eh
Sum of electronic and thermal Free Energies -3367.896748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2566 -0.5483 -0.0001 1.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3394 -157.3685 -154.9820 0.6883 -0.0002 -0.0001

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