GENERAL INFO

Title: 000087468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 2 O 2 Si 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: -1596.33818239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -2.1074 0.0042 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0249 -90.4955 -87.8194 -0.0564 11.2909 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1596.33823623 Eh
Zero-point correction 0.195514 Eh
Thermal correction to Energy 0.211543 Eh
Thermal correction to Enthalpy 0.212487 Eh
Thermal correction to Gibbs Free Energy 0.149387 Eh
Sum of electronic and zero-point Energies -1596.142722 Eh
Sum of electronic and thermal Energies -1596.126693 Eh
Sum of electronic and thermal Enthalpies -1596.125749 Eh
Sum of electronic and thermal Free Energies -1596.188850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1075 -0.0132 0.0064 2.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7288 -87.2834 -82.5605 0.0233 0.0557 -11.4153

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