GENERAL INFO

Title: 000106579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 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: -1289.01046026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4352 -0.1325 -1.6601 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6193 -135.1629 -153.8770 4.1199 9.5784 2.1412

JOB |

Energies

Energy Value Units
SCF Done: -1289.01041808 Eh
Zero-point correction 0.445893 Eh
Thermal correction to Energy 0.475019 Eh
Thermal correction to Enthalpy 0.475963 Eh
Thermal correction to Gibbs Free Energy 0.378243 Eh
Sum of electronic and zero-point Energies -1288.564525 Eh
Sum of electronic and thermal Energies -1288.535399 Eh
Sum of electronic and thermal Enthalpies -1288.534455 Eh
Sum of electronic and thermal Free Energies -1288.632175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 -0.6314 -1.5357 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8037 -136.0846 -153.4195 6.7244 6.6844 -4.0279

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