GENERAL INFO

Title: 000087509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55831
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: -1976.07782563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0815 0.7559 2.2594 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2104 -86.9466 -88.0661 -10.8809 0.0612 4.1607

JOB |

Energies

Energy Value Units
SCF Done: -1976.07785389 Eh
Zero-point correction 0.110873 Eh
Thermal correction to Energy 0.123540 Eh
Thermal correction to Enthalpy 0.124484 Eh
Thermal correction to Gibbs Free Energy 0.068357 Eh
Sum of electronic and zero-point Energies -1975.966981 Eh
Sum of electronic and thermal Energies -1975.954314 Eh
Sum of electronic and thermal Enthalpies -1975.953370 Eh
Sum of electronic and thermal Free Energies -1976.009497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0653 -0.2480 -2.3769 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9541 -87.3667 -85.8977 9.7294 0.3995 4.4495

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