GENERAL INFO

Title: 000298144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22Si
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: -1368.04798498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 -0.0655 -0.0327 0.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8012 -162.1481 -166.4626 1.3879 -0.0723 1.7363

JOB |

Energies

Energy Value Units
SCF Done: -1368.04794462 Eh
Zero-point correction 0.404265 Eh
Thermal correction to Energy 0.428713 Eh
Thermal correction to Enthalpy 0.429657 Eh
Thermal correction to Gibbs Free Energy 0.346196 Eh
Sum of electronic and zero-point Energies -1367.643680 Eh
Sum of electronic and thermal Energies -1367.619232 Eh
Sum of electronic and thermal Enthalpies -1367.618288 Eh
Sum of electronic and thermal Free Energies -1367.701748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 0.0718 0.0124 0.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8326 -161.5347 -167.0520 -1.3117 0.5806 0.1667

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