GENERAL INFO

Title: 000230811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Cl6
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: -3218.84783976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2786 -0.4257 -0.7775 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8354 -145.9964 -142.3900 -0.3974 -0.6280 -2.0587

JOB |

Energies

Energy Value Units
SCF Done: -3218.84781825 Eh
Zero-point correction 0.119445 Eh
Thermal correction to Energy 0.136879 Eh
Thermal correction to Enthalpy 0.137823 Eh
Thermal correction to Gibbs Free Energy 0.070838 Eh
Sum of electronic and zero-point Energies -3218.728373 Eh
Sum of electronic and thermal Energies -3218.710939 Eh
Sum of electronic and thermal Enthalpies -3218.709995 Eh
Sum of electronic and thermal Free Energies -3218.776981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2431 -0.1298 -0.9652 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7664 -143.9685 -144.5266 -0.6937 0.4324 2.7560

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