GENERAL INFO

Title: 000018901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1907.18987707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 -0.0726 1.1206 1.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5816 -171.9359 -164.8662 -0.3772 0.4132 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -1907.18984236 Eh
Zero-point correction 0.394238 Eh
Thermal correction to Energy 0.422430 Eh
Thermal correction to Enthalpy 0.423374 Eh
Thermal correction to Gibbs Free Energy 0.331746 Eh
Sum of electronic and zero-point Energies -1906.795605 Eh
Sum of electronic and thermal Energies -1906.767412 Eh
Sum of electronic and thermal Enthalpies -1906.766468 Eh
Sum of electronic and thermal Free Energies -1906.858097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.0037 -1.1271 1.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7403 -171.8158 -164.2345 -0.4056 0.1673 -0.0503

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