GENERAL INFO

Title: 000130169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1216.42027369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3398 -2.8271 0.5393 15.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7200 -128.1017 -130.6452 10.1229 -6.8792 -0.7835

JOB |

Energies

Energy Value Units
SCF Done: -1216.42016683 Eh
Zero-point correction 0.491653 Eh
Thermal correction to Energy 0.515554 Eh
Thermal correction to Enthalpy 0.516498 Eh
Thermal correction to Gibbs Free Energy 0.437189 Eh
Sum of electronic and zero-point Energies -1215.928514 Eh
Sum of electronic and thermal Energies -1215.904613 Eh
Sum of electronic and thermal Enthalpies -1215.903669 Eh
Sum of electronic and thermal Free Energies -1215.982978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9998 -2.9309 0.2174 15.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8194 -127.6348 -131.0899 -12.7515 -2.8362 0.3743

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