GENERAL INFO

Title: 000178004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 O 1
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: -3294.03512723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0203 0.3285 2.1797 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9542 -152.6773 -145.9334 9.1686 -6.6710 -1.0810

JOB |

Energies

Energy Value Units
SCF Done: -3294.03511381 Eh
Zero-point correction 0.123677 Eh
Thermal correction to Energy 0.141917 Eh
Thermal correction to Enthalpy 0.142861 Eh
Thermal correction to Gibbs Free Energy 0.074475 Eh
Sum of electronic and zero-point Energies -3293.911437 Eh
Sum of electronic and thermal Energies -3293.893197 Eh
Sum of electronic and thermal Enthalpies -3293.892253 Eh
Sum of electronic and thermal Free Energies -3293.960639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 0.5043 -2.1075 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1607 -150.4312 -146.9394 -10.5685 2.0723 -4.0406

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