GENERAL INFO

Title: 000087475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 3 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: -1976.07457698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9717 0.5277 0.0406 4.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1880 -95.3210 -89.5961 -4.8869 -0.0093 -0.0925

JOB |

Energies

Energy Value Units
SCF Done: -1976.07458898 Eh
Zero-point correction 0.111127 Eh
Thermal correction to Energy 0.123872 Eh
Thermal correction to Enthalpy 0.124816 Eh
Thermal correction to Gibbs Free Energy 0.068789 Eh
Sum of electronic and zero-point Energies -1975.963462 Eh
Sum of electronic and thermal Energies -1975.950717 Eh
Sum of electronic and thermal Enthalpies -1975.949773 Eh
Sum of electronic and thermal Free Energies -1976.005800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9778 -0.4786 -0.0396 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3714 -95.5232 -89.5951 4.8670 -0.0378 0.0108

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