GENERAL INFO

Title: 000113536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 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: -1211.82977116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3585 -2.6839 3.2368 4.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1356 -85.1758 -91.9571 3.0896 -9.9540 1.1159

JOB |

Energies

Energy Value Units
SCF Done: -1211.82978874 Eh
Zero-point correction 0.190823 Eh
Thermal correction to Energy 0.207086 Eh
Thermal correction to Enthalpy 0.208030 Eh
Thermal correction to Gibbs Free Energy 0.145884 Eh
Sum of electronic and zero-point Energies -1211.638966 Eh
Sum of electronic and thermal Energies -1211.622703 Eh
Sum of electronic and thermal Enthalpies -1211.621758 Eh
Sum of electronic and thermal Free Energies -1211.683904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 3.7861 1.6984 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5188 -85.9029 -90.0288 6.3039 6.8577 -3.1228

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