GENERAL INFO

Title: 000087390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 O 2 Si 3
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: -1413.31620907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2798 -0.5542 -0.0423 0.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2466 -110.2273 -118.5251 0.5928 2.7847 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -1413.31619652 Eh
Zero-point correction 0.314281 Eh
Thermal correction to Energy 0.336673 Eh
Thermal correction to Enthalpy 0.337617 Eh
Thermal correction to Gibbs Free Energy 0.263127 Eh
Sum of electronic and zero-point Energies -1413.001915 Eh
Sum of electronic and thermal Energies -1412.979523 Eh
Sum of electronic and thermal Enthalpies -1412.978579 Eh
Sum of electronic and thermal Free Energies -1413.053070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3019 -0.5413 0.0576 0.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1089 -110.4110 -118.6145 -0.3304 2.5997 -0.3014

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