GENERAL INFO

Title: 000087391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55952
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: -909.738023941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7299 -0.2903 0.2554 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2839 -94.6261 -91.3171 0.5859 -0.8857 2.4530

JOB |

Energies

Energy Value Units
SCF Done: -909.738010891 Eh
Zero-point correction 0.328891 Eh
Thermal correction to Energy 0.349131 Eh
Thermal correction to Enthalpy 0.350075 Eh
Thermal correction to Gibbs Free Energy 0.276207 Eh
Sum of electronic and zero-point Energies -909.409120 Eh
Sum of electronic and thermal Energies -909.388880 Eh
Sum of electronic and thermal Enthalpies -909.387936 Eh
Sum of electronic and thermal Free Energies -909.461804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6277 -0.1460 -0.6843 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6491 -93.4264 -91.9045 -2.5409 0.2493 1.8757

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