GENERAL INFO

Title: 000181070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106399
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: -1220.11428850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4585 -2.1146 -1.2245 2.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4863 -144.6065 -144.3141 2.0726 0.5612 -2.8132

JOB |

Energies

Energy Value Units
SCF Done: -1220.11418516 Eh
Zero-point correction 0.483704 Eh
Thermal correction to Energy 0.512674 Eh
Thermal correction to Enthalpy 0.513618 Eh
Thermal correction to Gibbs Free Energy 0.419695 Eh
Sum of electronic and zero-point Energies -1219.630481 Eh
Sum of electronic and thermal Energies -1219.601511 Eh
Sum of electronic and thermal Enthalpies -1219.600567 Eh
Sum of electronic and thermal Free Energies -1219.694490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 1.9385 1.2057 2.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9737 -143.4066 -144.2183 -3.3170 -1.8112 -2.2247

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