GENERAL INFO

Title: 000024993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 3 O 3 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: -2130.85416843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0145 1.6601 -0.1075 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4117 -104.7945 -106.4960 -0.9743 -4.3866 -5.8734

JOB |

Energies

Energy Value Units
SCF Done: -2130.85417179 Eh
Zero-point correction 0.191272 Eh
Thermal correction to Energy 0.208686 Eh
Thermal correction to Enthalpy 0.209631 Eh
Thermal correction to Gibbs Free Energy 0.139305 Eh
Sum of electronic and zero-point Energies -2130.662900 Eh
Sum of electronic and thermal Energies -2130.645485 Eh
Sum of electronic and thermal Enthalpies -2130.644541 Eh
Sum of electronic and thermal Free Energies -2130.714867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0881 -1.4376 0.6313 2.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6278 -101.1338 -108.1837 -0.2163 5.8603 4.5793

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