GENERAL INFO

Title: 000188556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1444.80723185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 -2.2906 -0.7454 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3843 -160.9704 -173.6467 10.4447 -1.5384 1.7512

JOB |

Energies

Energy Value Units
SCF Done: -1444.80719298 Eh
Zero-point correction 0.453061 Eh
Thermal correction to Energy 0.482464 Eh
Thermal correction to Enthalpy 0.483409 Eh
Thermal correction to Gibbs Free Energy 0.388903 Eh
Sum of electronic and zero-point Energies -1444.354132 Eh
Sum of electronic and thermal Energies -1444.324729 Eh
Sum of electronic and thermal Enthalpies -1444.323784 Eh
Sum of electronic and thermal Free Energies -1444.418290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0634 2.3477 -0.8189 3.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9182 -162.4835 -173.3889 10.4523 1.8517 -1.9388

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