GENERAL INFO

Title: 000075211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 3 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: -1227.64957754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -1.2249 -0.4379 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2837 -122.9987 -130.1743 -1.2601 0.5619 -0.6174

JOB |

Energies

Energy Value Units
SCF Done: -1227.64953132 Eh
Zero-point correction 0.393280 Eh
Thermal correction to Energy 0.422493 Eh
Thermal correction to Enthalpy 0.423437 Eh
Thermal correction to Gibbs Free Energy 0.326767 Eh
Sum of electronic and zero-point Energies -1227.256251 Eh
Sum of electronic and thermal Energies -1227.227039 Eh
Sum of electronic and thermal Enthalpies -1227.226094 Eh
Sum of electronic and thermal Free Energies -1227.322764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 1.1700 -0.5587 1.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1899 -123.0282 -130.2468 -0.7835 0.0334 -0.1097

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