GENERAL INFO

Title: 000181069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -1180.86504779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0269 -1.2610 -2.2800 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8708 -134.0401 -142.8159 -1.8170 4.2460 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -1180.86504347 Eh
Zero-point correction 0.455878 Eh
Thermal correction to Energy 0.483447 Eh
Thermal correction to Enthalpy 0.484391 Eh
Thermal correction to Gibbs Free Energy 0.394947 Eh
Sum of electronic and zero-point Energies -1180.409166 Eh
Sum of electronic and thermal Energies -1180.381597 Eh
Sum of electronic and thermal Enthalpies -1180.380653 Eh
Sum of electronic and thermal Free Energies -1180.470096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2194 1.3041 2.0663 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3924 -134.4141 -142.1302 0.4920 -5.6771 -1.3639

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