GENERAL INFO

Title: 000186657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112344
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: -818.012309881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8466 0.8355 -0.2865 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1360 -103.2536 -101.4396 -2.2382 0.9495 3.2833

JOB |

Energies

Energy Value Units
SCF Done: -818.012255476 Eh
Zero-point correction 0.386560 Eh
Thermal correction to Energy 0.408212 Eh
Thermal correction to Enthalpy 0.409156 Eh
Thermal correction to Gibbs Free Energy 0.334392 Eh
Sum of electronic and zero-point Energies -817.625696 Eh
Sum of electronic and thermal Energies -817.604044 Eh
Sum of electronic and thermal Enthalpies -817.603099 Eh
Sum of electronic and thermal Free Energies -817.677863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 0.6626 0.2841 1.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6599 -104.0911 -101.0856 -0.0321 0.5242 -3.3226

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