GENERAL INFO

Title: 000139786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 27 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: -1030.11186757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -0.0031 0.3732 0.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9427 -102.2767 -99.2389 -1.8705 0.4744 0.2552

JOB |

Energies

Energy Value Units
SCF Done: -1030.11184640 Eh
Zero-point correction 0.349174 Eh
Thermal correction to Energy 0.371491 Eh
Thermal correction to Enthalpy 0.372436 Eh
Thermal correction to Gibbs Free Energy 0.296863 Eh
Sum of electronic and zero-point Energies -1029.762672 Eh
Sum of electronic and thermal Energies -1029.740355 Eh
Sum of electronic and thermal Enthalpies -1029.739411 Eh
Sum of electronic and thermal Free Energies -1029.814984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.2637 -0.2636 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2541 -101.5725 -100.6860 1.1554 -0.5665 1.8000

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