GENERAL INFO

Title: 000276344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9Cl6O
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: -3177.44706448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0828 1.9838 0.0033 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1550 -136.5683 -129.8010 -5.5863 -0.0073 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -3177.44706143 Eh
Zero-point correction 0.062005 Eh
Thermal correction to Energy 0.077018 Eh
Thermal correction to Enthalpy 0.077962 Eh
Thermal correction to Gibbs Free Energy 0.017616 Eh
Sum of electronic and zero-point Energies -3177.385057 Eh
Sum of electronic and thermal Energies -3177.370044 Eh
Sum of electronic and thermal Enthalpies -3177.369099 Eh
Sum of electronic and thermal Free Energies -3177.429445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8249 2.1038 0.0033 2.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0130 -138.6353 -129.8012 -5.3878 -0.0064 -0.0082

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