GENERAL INFO

Title: 000280163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30Si2
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: -1509.92836535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0760 -0.0156 -0.3284 0.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6412 -160.8641 -169.6780 -0.0881 1.1307 -0.1338

JOB |

Energies

Energy Value Units
SCF Done: -1509.92839040 Eh
Zero-point correction 0.464723 Eh
Thermal correction to Energy 0.493697 Eh
Thermal correction to Enthalpy 0.494641 Eh
Thermal correction to Gibbs Free Energy 0.401881 Eh
Sum of electronic and zero-point Energies -1509.463668 Eh
Sum of electronic and thermal Energies -1509.434694 Eh
Sum of electronic and thermal Enthalpies -1509.433750 Eh
Sum of electronic and thermal Free Energies -1509.526509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 0.0309 0.3026 0.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5477 -160.8750 -168.8963 -0.0985 -2.7908 -0.4629

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