GENERAL INFO

Title: 000187787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -934.550888320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.7837 -0.3835 0.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2424 -118.1659 -117.5483 2.5219 1.4705 -0.0637

JOB |

Energies

Energy Value Units
SCF Done: -934.550779779 Eh
Zero-point correction 0.450405 Eh
Thermal correction to Energy 0.473140 Eh
Thermal correction to Enthalpy 0.474084 Eh
Thermal correction to Gibbs Free Energy 0.396385 Eh
Sum of electronic and zero-point Energies -934.100375 Eh
Sum of electronic and thermal Energies -934.077640 Eh
Sum of electronic and thermal Enthalpies -934.076696 Eh
Sum of electronic and thermal Free Energies -934.154395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3487 -0.7254 -0.3936 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2942 -118.9844 -117.5592 2.0217 1.4943 -0.3451

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