GENERAL INFO

Title: 000145490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 3 Si 2
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: -1408.17801047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1009 -3.3775 0.1438 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3221 -140.9131 -154.9028 0.3829 4.4158 -0.5210

JOB |

Energies

Energy Value Units
SCF Done: -1408.17796164 Eh
Zero-point correction 0.442105 Eh
Thermal correction to Energy 0.471931 Eh
Thermal correction to Enthalpy 0.472875 Eh
Thermal correction to Gibbs Free Energy 0.382361 Eh
Sum of electronic and zero-point Energies -1407.735857 Eh
Sum of electronic and thermal Energies -1407.706030 Eh
Sum of electronic and thermal Enthalpies -1407.705086 Eh
Sum of electronic and thermal Free Energies -1407.795601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 3.3794 -0.1088 3.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7265 -140.0459 -155.5141 -0.4479 -2.0767 -0.4104

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