GENERAL INFO

Title: 000041363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27463
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: -3218.88888444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9630 -1.0357 -3.1386 3.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1885 -146.6794 -140.4669 1.6378 8.9151 0.9278

JOB |

Energies

Energy Value Units
SCF Done: -3218.88891697 Eh
Zero-point correction 0.120097 Eh
Thermal correction to Energy 0.137120 Eh
Thermal correction to Enthalpy 0.138065 Eh
Thermal correction to Gibbs Free Energy 0.072177 Eh
Sum of electronic and zero-point Energies -3218.768820 Eh
Sum of electronic and thermal Energies -3218.751796 Eh
Sum of electronic and thermal Enthalpies -3218.750852 Eh
Sum of electronic and thermal Free Energies -3218.816740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6851 -1.8999 2.8863 3.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6909 -144.6018 -138.9615 -4.5751 8.9922 -4.0752

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