GENERAL INFO

Title: 000144983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 31 N 1 Si 2
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: -1108.61398811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.1424 -0.2522 0.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7652 -115.0827 -111.9625 1.9057 0.3760 -0.9366

JOB |

Energies

Energy Value Units
SCF Done: -1108.61386051 Eh
Zero-point correction 0.404551 Eh
Thermal correction to Energy 0.428935 Eh
Thermal correction to Enthalpy 0.429880 Eh
Thermal correction to Gibbs Free Energy 0.348705 Eh
Sum of electronic and zero-point Energies -1108.209310 Eh
Sum of electronic and thermal Energies -1108.184925 Eh
Sum of electronic and thermal Enthalpies -1108.183981 Eh
Sum of electronic and thermal Free Energies -1108.265156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -0.2248 0.1820 0.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2324 -114.4808 -113.1657 -1.4013 -0.8339 -1.9513

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