GENERAL INFO

Title: 000178310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1220.12406583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 3.0070 -2.1024 5.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2351 -141.1681 -147.4107 13.2075 -17.6966 2.3460

JOB |

Energies

Energy Value Units
SCF Done: -1220.12383054 Eh
Zero-point correction 0.485205 Eh
Thermal correction to Energy 0.512617 Eh
Thermal correction to Enthalpy 0.513562 Eh
Thermal correction to Gibbs Free Energy 0.428963 Eh
Sum of electronic and zero-point Energies -1219.638625 Eh
Sum of electronic and thermal Energies -1219.611213 Eh
Sum of electronic and thermal Enthalpies -1219.610269 Eh
Sum of electronic and thermal Free Energies -1219.694868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1049 -3.6890 1.0314 5.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2957 -145.4187 -144.5873 -19.9343 12.4451 3.4645

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