GENERAL INFO

Title: 000017075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -2914.45766500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0985 0.7956 0.2263 0.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2093 -100.7964 -99.4979 -3.4295 1.4018 -0.0446

JOB |

Energies

Energy Value Units
SCF Done: -2914.45766390 Eh
Zero-point correction 0.074500 Eh
Thermal correction to Energy 0.086684 Eh
Thermal correction to Enthalpy 0.087629 Eh
Thermal correction to Gibbs Free Energy 0.033770 Eh
Sum of electronic and zero-point Energies -2914.383164 Eh
Sum of electronic and thermal Energies -2914.370979 Eh
Sum of electronic and thermal Enthalpies -2914.370035 Eh
Sum of electronic and thermal Free Energies -2914.423894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1406 -0.7896 0.2248 0.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4709 -100.4300 -99.5333 -3.0613 -1.5864 0.0007

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