GENERAL INFO

Title: 000022184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -2297.98910973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9658 1.6005 -0.0747 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7487 -160.7270 -158.2004 11.7069 -0.5385 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -2297.98910953 Eh
Zero-point correction 0.461091 Eh
Thermal correction to Energy 0.489411 Eh
Thermal correction to Enthalpy 0.490356 Eh
Thermal correction to Gibbs Free Energy 0.395567 Eh
Sum of electronic and zero-point Energies -2297.528019 Eh
Sum of electronic and thermal Energies -2297.499698 Eh
Sum of electronic and thermal Enthalpies -2297.498754 Eh
Sum of electronic and thermal Free Energies -2297.593543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9777 1.5720 -0.0432 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5244 -160.3493 -158.2020 8.5498 -0.2581 -0.0536

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