GENERAL INFO

Title: 000209903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 N 1 O 2 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: -1006.28990633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6260 2.1418 -0.2219 2.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1885 -115.7435 -114.8882 6.2893 -0.4249 -1.7903

JOB |

Energies

Energy Value Units
SCF Done: -1006.28976241 Eh
Zero-point correction 0.400593 Eh
Thermal correction to Energy 0.421549 Eh
Thermal correction to Enthalpy 0.422493 Eh
Thermal correction to Gibbs Free Energy 0.348397 Eh
Sum of electronic and zero-point Energies -1005.889170 Eh
Sum of electronic and thermal Energies -1005.868213 Eh
Sum of electronic and thermal Enthalpies -1005.867269 Eh
Sum of electronic and thermal Free Energies -1005.941365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 2.2159 0.9304 2.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6719 -110.7906 -114.7712 -8.5466 -0.9466 -0.6343

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