GENERAL INFO

Title: 000209830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1272.97771920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0923 -2.0601 -2.0232 2.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4156 -158.8486 -150.3929 -1.3923 -3.4517 -10.2218

JOB |

Energies

Energy Value Units
SCF Done: -1272.97767941 Eh
Zero-point correction 0.455932 Eh
Thermal correction to Energy 0.485053 Eh
Thermal correction to Enthalpy 0.485998 Eh
Thermal correction to Gibbs Free Energy 0.389378 Eh
Sum of electronic and zero-point Energies -1272.521748 Eh
Sum of electronic and thermal Energies -1272.492626 Eh
Sum of electronic and thermal Enthalpies -1272.491682 Eh
Sum of electronic and thermal Free Energies -1272.588301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0287 -2.8246 -0.6063 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5891 -164.7033 -143.3977 -4.0728 -2.3255 -0.0379

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