GENERAL INFO

Title: 000040517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3218.89541006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6203 -0.7247 1.5920 2.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1587 -148.5774 -146.0401 1.1603 8.2543 0.1761

JOB |

Energies

Energy Value Units
SCF Done: -3218.89540779 Eh
Zero-point correction 0.119782 Eh
Thermal correction to Energy 0.136929 Eh
Thermal correction to Enthalpy 0.137873 Eh
Thermal correction to Gibbs Free Energy 0.071434 Eh
Sum of electronic and zero-point Energies -3218.775626 Eh
Sum of electronic and thermal Energies -3218.758479 Eh
Sum of electronic and thermal Enthalpies -3218.757535 Eh
Sum of electronic and thermal Free Energies -3218.823974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4872 0.6862 1.7330 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4556 -148.4313 -144.0389 1.2767 -9.5977 -0.2471

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