GENERAL INFO

Title: 000055434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 4 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: -1253.60362043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5359 -2.7674 1.4837 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2223 -134.0239 -137.4946 1.4860 6.7529 9.1154

JOB |

Energies

Energy Value Units
SCF Done: -1253.60348920 Eh
Zero-point correction 0.415628 Eh
Thermal correction to Energy 0.442483 Eh
Thermal correction to Enthalpy 0.443427 Eh
Thermal correction to Gibbs Free Energy 0.356781 Eh
Sum of electronic and zero-point Energies -1253.187862 Eh
Sum of electronic and thermal Energies -1253.161007 Eh
Sum of electronic and thermal Enthalpies -1253.160062 Eh
Sum of electronic and thermal Free Energies -1253.246709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 2.9101 1.2526 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9465 -135.4760 -136.2362 1.9189 -6.1987 -9.1461

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