GENERAL INFO

Title: 000137007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 O 3 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: -2098.65426596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0054 0.4455 0.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3272 -190.8254 -186.8301 -0.0067 -0.0068 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -2098.65426589 Eh
Zero-point correction 0.446722 Eh
Thermal correction to Energy 0.476376 Eh
Thermal correction to Enthalpy 0.477320 Eh
Thermal correction to Gibbs Free Energy 0.382706 Eh
Sum of electronic and zero-point Energies -2098.207544 Eh
Sum of electronic and thermal Energies -2098.177890 Eh
Sum of electronic and thermal Enthalpies -2098.176945 Eh
Sum of electronic and thermal Free Energies -2098.271560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0050 0.4455 0.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3273 -190.8255 -186.9866 -0.0076 0.0024 -0.0237

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