GENERAL INFO

Title: 000050226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 6
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: -3297.38789906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 0.0314 -0.3568 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8874 -166.1748 -156.5181 -5.4787 -14.6905 2.9629

JOB |

Energies

Energy Value Units
SCF Done: -3297.38795222 Eh
Zero-point correction 0.175481 Eh
Thermal correction to Energy 0.194795 Eh
Thermal correction to Enthalpy 0.195739 Eh
Thermal correction to Gibbs Free Energy 0.126025 Eh
Sum of electronic and zero-point Energies -3297.212471 Eh
Sum of electronic and thermal Energies -3297.193158 Eh
Sum of electronic and thermal Enthalpies -3297.192213 Eh
Sum of electronic and thermal Free Energies -3297.261927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1755 0.2271 -0.3120 0.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9668 -153.6663 -150.9959 -8.7149 -9.3175 13.5869

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