GENERAL INFO

Title: 000076971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1162.98045366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6284 0.1093 -0.2533 0.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6800 -108.1687 -116.5243 2.6171 -0.2787 3.1300

JOB |

Energies

Energy Value Units
SCF Done: -1162.98041164 Eh
Zero-point correction 0.333145 Eh
Thermal correction to Energy 0.354172 Eh
Thermal correction to Enthalpy 0.355116 Eh
Thermal correction to Gibbs Free Energy 0.281501 Eh
Sum of electronic and zero-point Energies -1162.647267 Eh
Sum of electronic and thermal Energies -1162.626240 Eh
Sum of electronic and thermal Enthalpies -1162.625296 Eh
Sum of electronic and thermal Free Energies -1162.698911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6287 0.1470 -0.2330 0.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9897 -108.6244 -116.3620 2.9114 -0.3420 3.3026

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