GENERAL INFO

Title: 000183689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4 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: -1268.37214801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6519 0.8934 -2.1892 2.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5394 -134.5420 -148.7302 -0.1140 12.5113 3.5670

JOB |

Energies

Energy Value Units
SCF Done: -1268.37219628 Eh
Zero-point correction 0.383733 Eh
Thermal correction to Energy 0.408060 Eh
Thermal correction to Enthalpy 0.409004 Eh
Thermal correction to Gibbs Free Energy 0.329444 Eh
Sum of electronic and zero-point Energies -1267.988464 Eh
Sum of electronic and thermal Energies -1267.964136 Eh
Sum of electronic and thermal Enthalpies -1267.963192 Eh
Sum of electronic and thermal Free Energies -1268.042752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5690 0.5935 -2.3115 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2637 -133.8514 -150.3456 1.8138 11.0307 1.4740

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