GENERAL INFO

Title: 000118474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90307
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: -1289.01044220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 0.1523 -1.4266 1.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4234 -136.4522 -151.2629 4.6052 13.0706 3.6253

JOB |

Energies

Energy Value Units
SCF Done: -1289.01024254 Eh
Zero-point correction 0.445327 Eh
Thermal correction to Energy 0.472917 Eh
Thermal correction to Enthalpy 0.473861 Eh
Thermal correction to Gibbs Free Energy 0.380362 Eh
Sum of electronic and zero-point Energies -1288.564916 Eh
Sum of electronic and thermal Energies -1288.537326 Eh
Sum of electronic and thermal Enthalpies -1288.536382 Eh
Sum of electronic and thermal Free Energies -1288.629880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6152 -0.4817 -1.3521 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9606 -136.8301 -151.2602 9.8011 8.7471 -3.8049

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