GENERAL INFO

Title: 000139788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1496.05269133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4129 -0.0474 -0.0833 0.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9783 -139.4859 -146.4024 0.1805 0.2494 -0.8346

JOB |

Energies

Energy Value Units
SCF Done: -1496.05255611 Eh
Zero-point correction 0.430905 Eh
Thermal correction to Energy 0.459107 Eh
Thermal correction to Enthalpy 0.460051 Eh
Thermal correction to Gibbs Free Energy 0.376374 Eh
Sum of electronic and zero-point Energies -1495.621651 Eh
Sum of electronic and thermal Energies -1495.593449 Eh
Sum of electronic and thermal Enthalpies -1495.592505 Eh
Sum of electronic and thermal Free Energies -1495.676182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 -0.0488 0.1191 0.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2016 -139.4036 -146.5233 -0.2245 -0.0932 -0.0842

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