GENERAL INFO

Title: 000107115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 8
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: -3986.58911514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0412 -0.3711 1.5107 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2487 -145.4731 -148.9645 0.6880 -0.8076 0.5718

JOB |

Energies

Energy Value Units
SCF Done: -3986.58904043 Eh
Zero-point correction 0.101223 Eh
Thermal correction to Energy 0.118250 Eh
Thermal correction to Enthalpy 0.119194 Eh
Thermal correction to Gibbs Free Energy 0.054569 Eh
Sum of electronic and zero-point Energies -3986.487817 Eh
Sum of electronic and thermal Energies -3986.470791 Eh
Sum of electronic and thermal Enthalpies -3986.469846 Eh
Sum of electronic and thermal Free Energies -3986.534471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 1.2958 -0.8614 1.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2357 -147.5442 -146.7396 -0.8808 0.6852 1.7319

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