GENERAL INFO

Title: 000057499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -3185.88763205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7717 0.5021 0.5886 1.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0967 -136.2091 -146.4096 -4.3557 1.0701 3.4688

JOB |

Energies

Energy Value Units
SCF Done: -3185.88764723 Eh
Zero-point correction 0.219188 Eh
Thermal correction to Energy 0.239291 Eh
Thermal correction to Enthalpy 0.240235 Eh
Thermal correction to Gibbs Free Energy 0.165287 Eh
Sum of electronic and zero-point Energies -3185.668460 Eh
Sum of electronic and thermal Energies -3185.648357 Eh
Sum of electronic and thermal Enthalpies -3185.647412 Eh
Sum of electronic and thermal Free Energies -3185.722360 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7472 0.7118 -0.4204 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0113 -135.2397 -147.3005 3.6562 2.7376 0.7189

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