GENERAL INFO

Title: 000087413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 3 Si 2
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: -2078.27149359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4383 0.0119 -0.0184 5.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6999 -88.9597 -88.9595 0.0000 0.0067 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -2078.27150055 Eh
Zero-point correction 0.116227 Eh
Thermal correction to Energy 0.130380 Eh
Thermal correction to Enthalpy 0.131324 Eh
Thermal correction to Gibbs Free Energy 0.073183 Eh
Sum of electronic and zero-point Energies -2078.155274 Eh
Sum of electronic and thermal Energies -2078.141120 Eh
Sum of electronic and thermal Enthalpies -2078.140176 Eh
Sum of electronic and thermal Free Energies -2078.198318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4383 -0.0021 0.0195 5.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1375 -88.9623 -88.9567 -0.0038 0.0202 0.0017

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