GENERAL INFO

Title: 000178311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -1221.31025446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6156 1.0263 -3.1529 3.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2929 -156.2507 -144.2259 6.1658 -5.1297 -0.4842

JOB |

Energies

Energy Value Units
SCF Done: -1221.31011139 Eh
Zero-point correction 0.507652 Eh
Thermal correction to Energy 0.535823 Eh
Thermal correction to Enthalpy 0.536767 Eh
Thermal correction to Gibbs Free Energy 0.450036 Eh
Sum of electronic and zero-point Energies -1220.802459 Eh
Sum of electronic and thermal Energies -1220.774289 Eh
Sum of electronic and thermal Enthalpies -1220.773345 Eh
Sum of electronic and thermal Free Energies -1220.860075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6489 -1.2511 -3.0637 3.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4589 -156.5648 -144.2203 6.4795 5.3254 1.1021

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