GENERAL INFO

Title: 000091663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -3143.95734138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8976 -0.5155 1.4858 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7252 -138.0937 -131.2891 3.8710 3.6683 -1.1837

JOB |

Energies

Energy Value Units
SCF Done: -3143.95733968 Eh
Zero-point correction 0.133979 Eh
Thermal correction to Energy 0.149011 Eh
Thermal correction to Enthalpy 0.149955 Eh
Thermal correction to Gibbs Free Energy 0.090227 Eh
Sum of electronic and zero-point Energies -3143.823361 Eh
Sum of electronic and thermal Energies -3143.808329 Eh
Sum of electronic and thermal Enthalpies -3143.807385 Eh
Sum of electronic and thermal Free Energies -3143.867112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9093 -0.1795 1.5480 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4356 -136.0035 -130.5765 1.8466 -3.9694 -0.3022

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