GENERAL INFO

Title: 000016650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1136.94685887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6167 -0.4179 -0.0877 0.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5993 -74.3314 -77.4809 0.2508 -1.4958 7.5190

JOB |

Energies

Energy Value Units
SCF Done: -1136.94684578 Eh
Zero-point correction 0.204257 Eh
Thermal correction to Energy 0.219586 Eh
Thermal correction to Enthalpy 0.220530 Eh
Thermal correction to Gibbs Free Energy 0.160107 Eh
Sum of electronic and zero-point Energies -1136.742589 Eh
Sum of electronic and thermal Energies -1136.727260 Eh
Sum of electronic and thermal Enthalpies -1136.726316 Eh
Sum of electronic and thermal Free Energies -1136.786739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6792 0.1630 0.2740 0.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9129 -73.7757 -77.9914 -2.5038 0.9239 6.9811

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