GENERAL INFO

Title: 000076159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 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: -3258.15321605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 -0.0337 -1.7298 1.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0845 -151.2299 -156.2732 -6.6163 -0.0097 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -3258.15323361 Eh
Zero-point correction 0.148333 Eh
Thermal correction to Energy 0.166677 Eh
Thermal correction to Enthalpy 0.167621 Eh
Thermal correction to Gibbs Free Energy 0.096038 Eh
Sum of electronic and zero-point Energies -3258.004901 Eh
Sum of electronic and thermal Energies -3257.986556 Eh
Sum of electronic and thermal Enthalpies -3257.985612 Eh
Sum of electronic and thermal Free Energies -3258.057196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 1.7299 -0.0106 1.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6787 -155.7964 -151.6351 0.1041 -6.7800 -0.0613

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