GENERAL INFO

Title: 000186273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1249.78472434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9860 -3.9238 -0.2201 4.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6762 -150.9325 -129.2295 -6.5703 -0.0353 2.7312

JOB |

Energies

Energy Value Units
SCF Done: -1249.78473461 Eh
Zero-point correction 0.337619 Eh
Thermal correction to Energy 0.359675 Eh
Thermal correction to Enthalpy 0.360619 Eh
Thermal correction to Gibbs Free Energy 0.287508 Eh
Sum of electronic and zero-point Energies -1249.447116 Eh
Sum of electronic and thermal Energies -1249.425060 Eh
Sum of electronic and thermal Enthalpies -1249.424116 Eh
Sum of electronic and thermal Free Energies -1249.497226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8127 1.3859 3.3485 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1365 -135.0844 -141.7151 5.3924 9.7273 -8.7965

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