GENERAL INFO

Title: 000190345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 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: -818.014094479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 -0.7711 0.9764 1.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1734 -100.3441 -101.3252 -4.3421 5.5965 2.4006

JOB |

Energies

Energy Value Units
SCF Done: -818.014101856 Eh
Zero-point correction 0.387403 Eh
Thermal correction to Energy 0.409159 Eh
Thermal correction to Enthalpy 0.410103 Eh
Thermal correction to Gibbs Free Energy 0.334408 Eh
Sum of electronic and zero-point Energies -817.626699 Eh
Sum of electronic and thermal Energies -817.604943 Eh
Sum of electronic and thermal Enthalpies -817.603999 Eh
Sum of electronic and thermal Free Energies -817.679694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 0.7815 -0.9648 1.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0422 -100.4691 -101.2624 4.3701 -5.4985 2.4517

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