GENERAL INFO

Title: 000145136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -853.683936976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6591 0.4184 0.0096 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2101 -105.5462 -97.8152 0.1940 -0.0220 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -853.683911935 Eh
Zero-point correction 0.349667 Eh
Thermal correction to Energy 0.368682 Eh
Thermal correction to Enthalpy 0.369626 Eh
Thermal correction to Gibbs Free Energy 0.303652 Eh
Sum of electronic and zero-point Energies -853.334245 Eh
Sum of electronic and thermal Energies -853.315230 Eh
Sum of electronic and thermal Enthalpies -853.314286 Eh
Sum of electronic and thermal Free Energies -853.380260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6497 0.4746 -0.0175 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1652 -105.5740 -97.8171 0.3306 -0.1078 -0.0837

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