GENERAL INFO

Title: 000184714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 2 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: -1330.42255564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 -1.6316 0.1429 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9465 -141.2964 -162.2689 -7.0140 -0.9993 0.3683

JOB |

Energies

Energy Value Units
SCF Done: -1330.42260995 Eh
Zero-point correction 0.420688 Eh
Thermal correction to Energy 0.447941 Eh
Thermal correction to Enthalpy 0.448885 Eh
Thermal correction to Gibbs Free Energy 0.358458 Eh
Sum of electronic and zero-point Energies -1330.001922 Eh
Sum of electronic and thermal Energies -1329.974669 Eh
Sum of electronic and thermal Enthalpies -1329.973725 Eh
Sum of electronic and thermal Free Energies -1330.064152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2491 -1.4195 -0.2629 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7293 -139.6218 -162.1422 4.5700 -1.1137 -0.3083

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