GENERAL INFO

Title: 000152418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -3063.26179351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3787 -2.5585 -0.0008 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7720 -121.2440 -113.0493 -2.0618 0.0014 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -3063.26175804 Eh
Zero-point correction 0.043515 Eh
Thermal correction to Energy 0.056908 Eh
Thermal correction to Enthalpy 0.057852 Eh
Thermal correction to Gibbs Free Energy 0.000536 Eh
Sum of electronic and zero-point Energies -3063.218243 Eh
Sum of electronic and thermal Energies -3063.204850 Eh
Sum of electronic and thermal Enthalpies -3063.203906 Eh
Sum of electronic and thermal Free Energies -3063.261222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1443 2.6713 0.0008 2.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3680 -122.4225 -113.0489 1.4398 -0.0019 -0.0067

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