GENERAL INFO

Title: 000090331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 6 O 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: -3219.06319036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0762 0.4354 0.4844 2.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1340 -135.8403 -139.2521 -2.8172 2.8633 -0.8652

JOB |

Energies

Energy Value Units
SCF Done: -3219.06315261 Eh
Zero-point correction 0.134774 Eh
Thermal correction to Energy 0.151520 Eh
Thermal correction to Enthalpy 0.152464 Eh
Thermal correction to Gibbs Free Energy 0.089962 Eh
Sum of electronic and zero-point Energies -3218.928378 Eh
Sum of electronic and thermal Energies -3218.911633 Eh
Sum of electronic and thermal Enthalpies -3218.910689 Eh
Sum of electronic and thermal Free Energies -3218.973190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 0.9311 -0.5449 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1332 -137.4957 -142.0554 -2.6582 4.7451 -0.1582

Report data Creative Commons License
This HTML file Creative Commons License