GENERAL INFO

Title: 000130823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 3 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: -1658.10998804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3461 1.5101 0.0185 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0094 -176.8561 -181.5845 -16.2197 -1.8366 -0.2591

JOB |

Energies

Energy Value Units
SCF Done: -1658.10996415 Eh
Zero-point correction 0.435140 Eh
Thermal correction to Energy 0.466799 Eh
Thermal correction to Enthalpy 0.467744 Eh
Thermal correction to Gibbs Free Energy 0.369869 Eh
Sum of electronic and zero-point Energies -1657.674824 Eh
Sum of electronic and thermal Energies -1657.643165 Eh
Sum of electronic and thermal Enthalpies -1657.642221 Eh
Sum of electronic and thermal Free Energies -1657.740095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3568 1.4993 -0.0572 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8483 -177.3135 -181.7687 15.1851 -1.7489 0.6556

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