GENERAL INFO

Title: 000036231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24078
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: -3218.89731404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2818 -142.7446 -146.0787 -0.0001 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3218.89731404 Eh
Zero-point correction 0.120326 Eh
Thermal correction to Energy 0.137257 Eh
Thermal correction to Enthalpy 0.138202 Eh
Thermal correction to Gibbs Free Energy 0.072785 Eh
Sum of electronic and zero-point Energies -3218.776988 Eh
Sum of electronic and thermal Energies -3218.760057 Eh
Sum of electronic and thermal Enthalpies -3218.759112 Eh
Sum of electronic and thermal Free Energies -3218.824529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2818 -142.7446 -146.0787 0.0001 0.0001 0.0000

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