GENERAL INFO

Title: 000142269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Si 2
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: -1507.57877514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0651 -0.0007 0.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8910 -153.5245 -169.0133 -0.0015 -11.5283 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1507.57877962 Eh
Zero-point correction 0.419914 Eh
Thermal correction to Energy 0.446783 Eh
Thermal correction to Enthalpy 0.447728 Eh
Thermal correction to Gibbs Free Energy 0.362028 Eh
Sum of electronic and zero-point Energies -1507.158866 Eh
Sum of electronic and thermal Energies -1507.131996 Eh
Sum of electronic and thermal Enthalpies -1507.131052 Eh
Sum of electronic and thermal Free Energies -1507.216752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0651 0.0007 0.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8180 -153.4855 -169.0861 -0.0295 -11.5119 -0.0274

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