GENERAL INFO

Title: 000026966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 1 Si 2
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: -1467.41106656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5228 0.7868 -0.5108 1.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7563 -151.8693 -144.9794 -1.7217 -0.7306 -0.6391

JOB |

Energies

Energy Value Units
SCF Done: -1467.41093051 Eh
Zero-point correction 0.383765 Eh
Thermal correction to Energy 0.408932 Eh
Thermal correction to Enthalpy 0.409876 Eh
Thermal correction to Gibbs Free Energy 0.325584 Eh
Sum of electronic and zero-point Energies -1467.027166 Eh
Sum of electronic and thermal Energies -1467.001999 Eh
Sum of electronic and thermal Enthalpies -1467.001055 Eh
Sum of electronic and thermal Free Energies -1467.085347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0467 0.9733 -0.4542 1.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0368 -146.6819 -150.7098 0.3869 -0.0271 3.1385

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