GENERAL INFO

Title: 000140313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72819
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: -1030.04761578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 -0.2959 0.6744 0.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4096 -99.8735 -102.0601 -0.2864 -0.1573 -0.5500

JOB |

Energies

Energy Value Units
SCF Done: -1030.04754032 Eh
Zero-point correction 0.346609 Eh
Thermal correction to Energy 0.368133 Eh
Thermal correction to Enthalpy 0.369077 Eh
Thermal correction to Gibbs Free Energy 0.296930 Eh
Sum of electronic and zero-point Energies -1029.700932 Eh
Sum of electronic and thermal Energies -1029.679407 Eh
Sum of electronic and thermal Enthalpies -1029.678463 Eh
Sum of electronic and thermal Free Energies -1029.750610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 0.2582 -0.6876 0.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4509 -99.8856 -101.9695 0.3118 0.2381 -0.7225

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