GENERAL INFO

Title: 000013838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 19 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: -873.116275533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 0.0488 -0.3876 0.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9441 -76.9328 -73.1464 -0.1536 -0.0029 -0.5068

JOB |

Energies

Energy Value Units
SCF Done: -873.116252830 Eh
Zero-point correction 0.237013 Eh
Thermal correction to Energy 0.253891 Eh
Thermal correction to Enthalpy 0.254835 Eh
Thermal correction to Gibbs Free Energy 0.193191 Eh
Sum of electronic and zero-point Energies -872.879240 Eh
Sum of electronic and thermal Energies -872.862362 Eh
Sum of electronic and thermal Enthalpies -872.861418 Eh
Sum of electronic and thermal Free Energies -872.923062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0165 0.3909 0.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0279 -76.9137 -73.0529 0.5867 0.0435 -0.1275

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