GENERAL INFO

Title: 000194134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 6 O 4
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: -3482.60525898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2187 2.6720 1.1357 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4699 -161.6972 -160.7101 8.8935 -4.7715 -1.9482

JOB |

Energies

Energy Value Units
SCF Done: -3482.60521248 Eh
Zero-point correction 0.152160 Eh
Thermal correction to Energy 0.172980 Eh
Thermal correction to Enthalpy 0.173924 Eh
Thermal correction to Gibbs Free Energy 0.099693 Eh
Sum of electronic and zero-point Energies -3482.453053 Eh
Sum of electronic and thermal Energies -3482.432233 Eh
Sum of electronic and thermal Enthalpies -3482.431289 Eh
Sum of electronic and thermal Free Energies -3482.505520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9846 -2.9847 -0.7146 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2153 -159.2265 -160.1568 -10.2848 5.4767 -1.8202

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