GENERAL INFO

Title: 000028215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 31 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: -932.424071594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1817 0.5384 0.5406 0.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9384 -110.5861 -112.9850 1.4392 4.8368 -0.4821

JOB |

Energies

Energy Value Units
SCF Done: -932.423972231 Eh
Zero-point correction 0.418020 Eh
Thermal correction to Energy 0.442535 Eh
Thermal correction to Enthalpy 0.443479 Eh
Thermal correction to Gibbs Free Energy 0.359270 Eh
Sum of electronic and zero-point Energies -932.005952 Eh
Sum of electronic and thermal Energies -931.981438 Eh
Sum of electronic and thermal Enthalpies -931.980493 Eh
Sum of electronic and thermal Free Energies -932.064703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1572 -0.5190 0.5672 0.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0788 -110.4155 -113.1478 1.4260 -4.6853 0.1094

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