GENERAL INFO

Title: 000087494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 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: -1826.97768923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2020 -0.0025 -0.0026 4.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8152 -81.3507 -81.3507 -0.0013 0.0028 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1826.97768407 Eh
Zero-point correction 0.124547 Eh
Thermal correction to Energy 0.136480 Eh
Thermal correction to Enthalpy 0.137424 Eh
Thermal correction to Gibbs Free Energy 0.085779 Eh
Sum of electronic and zero-point Energies -1826.853137 Eh
Sum of electronic and thermal Energies -1826.841204 Eh
Sum of electronic and thermal Enthalpies -1826.840260 Eh
Sum of electronic and thermal Free Energies -1826.891905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2019 -0.0055 -0.0025 4.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8478 -81.3555 -81.3458 -0.0100 -0.0039 0.0014

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