GENERAL INFO

Title: 000070895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1583.65646276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0890 -0.1920 0.0567 0.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8728 -174.7842 -165.3949 -8.1182 -1.4223 -2.6241

JOB |

Energies

Energy Value Units
SCF Done: -1583.65641445 Eh
Zero-point correction 0.432369 Eh
Thermal correction to Energy 0.460637 Eh
Thermal correction to Enthalpy 0.461581 Eh
Thermal correction to Gibbs Free Energy 0.366405 Eh
Sum of electronic and zero-point Energies -1583.224046 Eh
Sum of electronic and thermal Energies -1583.195777 Eh
Sum of electronic and thermal Enthalpies -1583.194833 Eh
Sum of electronic and thermal Free Energies -1583.290009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1148 0.1836 0.0392 0.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6217 -176.1710 -166.2482 -6.9918 1.9041 4.2166

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