GENERAL INFO

Title: 000178308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1144.95631830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 -2.1900 1.7895 2.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8267 -132.2299 -141.2961 -6.5556 -0.9755 1.9376

JOB |

Energies

Energy Value Units
SCF Done: -1144.95615573 Eh
Zero-point correction 0.480023 Eh
Thermal correction to Energy 0.505639 Eh
Thermal correction to Enthalpy 0.506584 Eh
Thermal correction to Gibbs Free Energy 0.426939 Eh
Sum of electronic and zero-point Energies -1144.476133 Eh
Sum of electronic and thermal Energies -1144.450516 Eh
Sum of electronic and thermal Enthalpies -1144.449572 Eh
Sum of electronic and thermal Free Energies -1144.529217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -1.9579 -2.0416 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1597 -132.9664 -141.7214 7.1277 0.2566 -1.0272

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