GENERAL INFO

Title: 000079692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -909.736570933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.9329 1.1263 1.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1841 -94.1964 -96.5866 0.0096 0.0267 5.6025

JOB |

Energies

Energy Value Units
SCF Done: -909.736560731 Eh
Zero-point correction 0.328554 Eh
Thermal correction to Energy 0.348258 Eh
Thermal correction to Enthalpy 0.349202 Eh
Thermal correction to Gibbs Free Energy 0.276852 Eh
Sum of electronic and zero-point Energies -909.408007 Eh
Sum of electronic and thermal Energies -909.388303 Eh
Sum of electronic and thermal Enthalpies -909.387359 Eh
Sum of electronic and thermal Free Energies -909.459709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.9853 1.0813 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1833 -94.6884 -96.2703 -0.0312 -0.0416 -5.7662

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