GENERAL INFO

Title: 000057500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -3303.65059421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7244 1.4424 1.5832 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8420 -145.4169 -168.0269 7.9774 8.5471 -0.1345

JOB |

Energies

Energy Value Units
SCF Done: -3303.65065251 Eh
Zero-point correction 0.303445 Eh
Thermal correction to Energy 0.327532 Eh
Thermal correction to Enthalpy 0.328476 Eh
Thermal correction to Gibbs Free Energy 0.242303 Eh
Sum of electronic and zero-point Energies -3303.347208 Eh
Sum of electronic and thermal Energies -3303.323121 Eh
Sum of electronic and thermal Enthalpies -3303.322177 Eh
Sum of electronic and thermal Free Energies -3303.408349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8035 1.2036 -1.6899 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6911 -144.8647 -167.3841 -5.8884 9.1492 -2.8721

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