GENERAL INFO

Title: 000140292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1456.80988380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 0.0885 0.0095 0.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0835 -132.3698 -140.1903 -0.1047 0.2960 0.3365

JOB |

Energies

Energy Value Units
SCF Done: -1456.80986797 Eh
Zero-point correction 0.401300 Eh
Thermal correction to Energy 0.429492 Eh
Thermal correction to Enthalpy 0.430436 Eh
Thermal correction to Gibbs Free Energy 0.342884 Eh
Sum of electronic and zero-point Energies -1456.408568 Eh
Sum of electronic and thermal Energies -1456.380376 Eh
Sum of electronic and thermal Enthalpies -1456.379432 Eh
Sum of electronic and thermal Free Energies -1456.466984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0616 0.0860 0.0096 0.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0620 -132.3777 -140.2090 -0.0215 -0.0157 0.1961

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