GENERAL INFO

Title: 000111373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 6 O 8
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: -4019.81694918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3552 7.1089 -0.9042 8.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7350 -210.0801 -226.0448 -10.8035 -9.9145 1.3684

JOB |

Energies

Energy Value Units
SCF Done: -4019.81694042 Eh
Zero-point correction 0.357895 Eh
Thermal correction to Energy 0.391570 Eh
Thermal correction to Enthalpy 0.392514 Eh
Thermal correction to Gibbs Free Energy 0.289280 Eh
Sum of electronic and zero-point Energies -4019.459046 Eh
Sum of electronic and thermal Energies -4019.425371 Eh
Sum of electronic and thermal Enthalpies -4019.424426 Eh
Sum of electronic and thermal Free Energies -4019.527661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3131 0.6485 0.8959 8.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1333 -227.5017 -226.0207 2.9064 -8.0525 7.1368

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