GENERAL INFO

Title: 000178659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 4 I 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: -2310.96208572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 1.8945 1.4791 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0793 -134.0402 -136.2457 4.9191 -4.6495 -0.2689

JOB |

Energies

Energy Value Units
SCF Done: -2310.96206127 Eh
Zero-point correction 0.128577 Eh
Thermal correction to Energy 0.143853 Eh
Thermal correction to Enthalpy 0.144797 Eh
Thermal correction to Gibbs Free Energy 0.082825 Eh
Sum of electronic and zero-point Energies -2310.833484 Eh
Sum of electronic and thermal Energies -2310.818208 Eh
Sum of electronic and thermal Enthalpies -2310.817264 Eh
Sum of electronic and thermal Free Energies -2310.879236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -1.7513 -1.6582 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9568 -131.0726 -135.6364 -3.3822 3.9435 0.9287

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