GENERAL INFO

Title: 000087428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 O 3 Si 1
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: -949.005326858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -0.2743 -0.2765 1.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5585 -99.7415 -98.9544 -1.3185 4.3694 -0.9465

JOB |

Energies

Energy Value Units
SCF Done: -949.005307267 Eh
Zero-point correction 0.355507 Eh
Thermal correction to Energy 0.378039 Eh
Thermal correction to Enthalpy 0.378983 Eh
Thermal correction to Gibbs Free Energy 0.300787 Eh
Sum of electronic and zero-point Energies -948.649800 Eh
Sum of electronic and thermal Energies -948.627268 Eh
Sum of electronic and thermal Enthalpies -948.626324 Eh
Sum of electronic and thermal Free Energies -948.704520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1841 -0.8214 -0.3318 1.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5504 -100.1946 -99.1981 0.6345 -3.3899 -2.6437

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