GENERAL INFO

Title: 000079682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 2 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: -756.084148170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3141 -0.0616 1.9761 2.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4238 -75.2233 -78.0008 -2.3092 0.0941 0.4087

JOB |

Energies

Energy Value Units
SCF Done: -756.084163389 Eh
Zero-point correction 0.266666 Eh
Thermal correction to Energy 0.283051 Eh
Thermal correction to Enthalpy 0.283995 Eh
Thermal correction to Gibbs Free Energy 0.222227 Eh
Sum of electronic and zero-point Energies -755.817497 Eh
Sum of electronic and thermal Energies -755.801113 Eh
Sum of electronic and thermal Enthalpies -755.800169 Eh
Sum of electronic and thermal Free Energies -755.861936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4076 0.0367 1.9112 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3637 -75.4191 -77.9355 -2.1333 -0.0960 0.6854

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