GENERAL INFO

Title: 000012868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -3214.55777189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0012 -0.0001 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7978 -126.3738 -135.3438 -0.0004 -3.7171 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3214.55774139 Eh
Zero-point correction 0.058362 Eh
Thermal correction to Energy 0.074889 Eh
Thermal correction to Enthalpy 0.075834 Eh
Thermal correction to Gibbs Free Energy 0.010263 Eh
Sum of electronic and zero-point Energies -3214.499379 Eh
Sum of electronic and thermal Energies -3214.482852 Eh
Sum of electronic and thermal Enthalpies -3214.481908 Eh
Sum of electronic and thermal Free Energies -3214.547479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0012 -0.0001 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0395 -126.3751 -136.1024 0.0015 -4.8414 0.0011

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