GENERAL INFO

Title: 000174339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 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: -1137.85466394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0344 0.0228 0.1796 0.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8049 -122.3498 -116.7355 0.1808 -0.2166 0.1833

JOB |

Energies

Energy Value Units
SCF Done: -1137.85458396 Eh
Zero-point correction 0.351526 Eh
Thermal correction to Energy 0.377971 Eh
Thermal correction to Enthalpy 0.378915 Eh
Thermal correction to Gibbs Free Energy 0.295656 Eh
Sum of electronic and zero-point Energies -1137.503058 Eh
Sum of electronic and thermal Energies -1137.476613 Eh
Sum of electronic and thermal Enthalpies -1137.475669 Eh
Sum of electronic and thermal Free Energies -1137.558928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 0.0435 0.1785 0.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3611 -122.7835 -116.9210 0.1923 0.0429 0.3769

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