GENERAL INFO

Title: 000184725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112495
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: -1444.80910200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6372 -2.7697 1.2333 3.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4072 -156.7141 -171.0659 1.9476 8.4418 2.0711

JOB |

Energies

Energy Value Units
SCF Done: -1444.80909598 Eh
Zero-point correction 0.453158 Eh
Thermal correction to Energy 0.482536 Eh
Thermal correction to Enthalpy 0.483480 Eh
Thermal correction to Gibbs Free Energy 0.389623 Eh
Sum of electronic and zero-point Energies -1444.355938 Eh
Sum of electronic and thermal Energies -1444.326560 Eh
Sum of electronic and thermal Enthalpies -1444.325616 Eh
Sum of electronic and thermal Free Energies -1444.419473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2522 2.9011 1.0581 3.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3750 -158.2216 -170.0739 -2.3244 -6.8839 -5.1273

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