GENERAL INFO

Title: 000117484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -2015.25082718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5094 0.7215 -0.0191 4.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4424 -98.0569 -91.3106 -0.0673 -0.0239 -0.0482

JOB |

Energies

Energy Value Units
SCF Done: -2015.25085289 Eh
Zero-point correction 0.132132 Eh
Thermal correction to Energy 0.147157 Eh
Thermal correction to Enthalpy 0.148101 Eh
Thermal correction to Gibbs Free Energy 0.088677 Eh
Sum of electronic and zero-point Energies -2015.118721 Eh
Sum of electronic and thermal Energies -2015.103696 Eh
Sum of electronic and thermal Enthalpies -2015.102752 Eh
Sum of electronic and thermal Free Energies -2015.162176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4711 -0.9298 -0.0019 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5817 -98.2613 -91.3101 -0.2332 0.0007 0.0084

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