GENERAL INFO

Title: 000112262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 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: -1194.52550625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3382 -0.4125 -2.1673 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7406 -121.3858 -135.3187 -5.7838 -3.3582 3.8096

JOB |

Energies

Energy Value Units
SCF Done: -1194.52541176 Eh
Zero-point correction 0.402339 Eh
Thermal correction to Energy 0.428630 Eh
Thermal correction to Enthalpy 0.429574 Eh
Thermal correction to Gibbs Free Energy 0.336735 Eh
Sum of electronic and zero-point Energies -1194.123073 Eh
Sum of electronic and thermal Energies -1194.096782 Eh
Sum of electronic and thermal Enthalpies -1194.095838 Eh
Sum of electronic and thermal Free Energies -1194.188677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 0.1358 -2.2440 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5113 -125.5843 -132.2626 -5.0557 -4.4159 6.5352

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