GENERAL INFO

Title: 000013121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 O 1 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: -1658.87829517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1761 1.2252 0.2092 1.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3429 -170.4980 -173.3873 4.7841 -2.9710 -2.3395

JOB |

Energies

Energy Value Units
SCF Done: -1658.87802714 Eh
Zero-point correction 0.436400 Eh
Thermal correction to Energy 0.463893 Eh
Thermal correction to Enthalpy 0.464837 Eh
Thermal correction to Gibbs Free Energy 0.374363 Eh
Sum of electronic and zero-point Energies -1658.441627 Eh
Sum of electronic and thermal Energies -1658.414134 Eh
Sum of electronic and thermal Enthalpies -1658.413190 Eh
Sum of electronic and thermal Free Energies -1658.503664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -0.9258 0.4317 1.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0990 -175.4078 -173.6529 6.2586 2.1827 1.2343

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