GENERAL INFO

Title: 000142009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 Si 3
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: -1535.30042141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0881 -0.0384 0.1655 0.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6848 -146.9385 -153.6614 -0.4124 2.0649 2.0047

JOB |

Energies

Energy Value Units
SCF Done: -1535.30058619 Eh
Zero-point correction 0.458748 Eh
Thermal correction to Energy 0.488358 Eh
Thermal correction to Enthalpy 0.489302 Eh
Thermal correction to Gibbs Free Energy 0.401816 Eh
Sum of electronic and zero-point Energies -1534.841838 Eh
Sum of electronic and thermal Energies -1534.812229 Eh
Sum of electronic and thermal Enthalpies -1534.811284 Eh
Sum of electronic and thermal Free Energies -1534.898770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0918 0.0043 -0.1689 0.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6527 -146.4983 -154.1651 0.0836 -1.8249 1.0452

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