GENERAL INFO

Title: 000297528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28OSi
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: -990.119432158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 0.7603 2.1566 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0665 -115.4325 -119.2667 -0.0097 4.2249 -0.4645

JOB |

Energies

Energy Value Units
SCF Done: -990.119386773 Eh
Zero-point correction 0.397446 Eh
Thermal correction to Energy 0.419748 Eh
Thermal correction to Enthalpy 0.420692 Eh
Thermal correction to Gibbs Free Energy 0.342479 Eh
Sum of electronic and zero-point Energies -989.721940 Eh
Sum of electronic and thermal Energies -989.699638 Eh
Sum of electronic and thermal Enthalpies -989.698694 Eh
Sum of electronic and thermal Free Energies -989.776908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 1.1616 1.6864 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3479 -114.9354 -122.3030 0.6994 1.7457 0.0376

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