GENERAL INFO

Title: 000182738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1028.40096551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2718 2.9448 0.0213 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3527 -132.3558 -119.4886 -0.8098 -4.7996 -3.7568

JOB |

Energies

Energy Value Units
SCF Done: -1028.40068390 Eh
Zero-point correction 0.417794 Eh
Thermal correction to Energy 0.441330 Eh
Thermal correction to Enthalpy 0.442274 Eh
Thermal correction to Gibbs Free Energy 0.364056 Eh
Sum of electronic and zero-point Energies -1027.982890 Eh
Sum of electronic and thermal Energies -1027.959354 Eh
Sum of electronic and thermal Enthalpies -1027.958410 Eh
Sum of electronic and thermal Free Energies -1028.036628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6941 -2.7047 -0.3290 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7236 -131.3980 -120.8112 -2.7506 3.7578 -5.8741

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