GENERAL INFO

Title: 000144855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 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: -1238.77099360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 0.0028 0.4207 0.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1744 -125.7930 -128.1101 -0.0337 -0.0366 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -1238.77099775 Eh
Zero-point correction 0.405847 Eh
Thermal correction to Energy 0.433113 Eh
Thermal correction to Enthalpy 0.434057 Eh
Thermal correction to Gibbs Free Energy 0.349157 Eh
Sum of electronic and zero-point Energies -1238.365151 Eh
Sum of electronic and thermal Energies -1238.337885 Eh
Sum of electronic and thermal Enthalpies -1238.336941 Eh
Sum of electronic and thermal Free Energies -1238.421841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 0.0014 0.4205 0.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1734 -125.7931 -128.1348 -0.0340 0.0145 0.0255

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