GENERAL INFO

Title: 000085266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 O 6 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: -1582.77109696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -0.0066 -0.0036 0.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1670 -129.3805 -165.9479 0.0415 -10.2510 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -1582.77103400 Eh
Zero-point correction 0.471715 Eh
Thermal correction to Energy 0.503324 Eh
Thermal correction to Enthalpy 0.504269 Eh
Thermal correction to Gibbs Free Energy 0.398276 Eh
Sum of electronic and zero-point Energies -1582.299319 Eh
Sum of electronic and thermal Energies -1582.267710 Eh
Sum of electronic and thermal Enthalpies -1582.266765 Eh
Sum of electronic and thermal Free Energies -1582.372758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 -0.0066 0.0042 0.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7641 -129.3814 -165.3490 -0.0141 -11.0173 -0.0411

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