GENERAL INFO

Title: 000209802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 N 1 O 1 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: -931.224627293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 0.5282 0.6488 0.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2698 -108.6045 -110.9138 0.1247 2.8148 0.5510

JOB |

Energies

Energy Value Units
SCF Done: -931.224637326 Eh
Zero-point correction 0.400621 Eh
Thermal correction to Energy 0.422291 Eh
Thermal correction to Enthalpy 0.423236 Eh
Thermal correction to Gibbs Free Energy 0.346809 Eh
Sum of electronic and zero-point Energies -930.824016 Eh
Sum of electronic and thermal Energies -930.802346 Eh
Sum of electronic and thermal Enthalpies -930.801402 Eh
Sum of electronic and thermal Free Energies -930.877828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 0.5266 0.6516 0.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3401 -108.6388 -110.9524 0.0603 2.6570 0.5571

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