GENERAL INFO

Title: 000140383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -1127.02848564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -0.7243 -0.0228 0.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7936 -115.7676 -116.4526 0.0789 0.1302 -3.3167

JOB |

Energies

Energy Value Units
SCF Done: -1127.02839016 Eh
Zero-point correction 0.354566 Eh
Thermal correction to Energy 0.376979 Eh
Thermal correction to Enthalpy 0.377923 Eh
Thermal correction to Gibbs Free Energy 0.302572 Eh
Sum of electronic and zero-point Energies -1126.673824 Eh
Sum of electronic and thermal Energies -1126.651411 Eh
Sum of electronic and thermal Enthalpies -1126.650467 Eh
Sum of electronic and thermal Free Energies -1126.725818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 -0.7212 0.0642 0.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7958 -115.7037 -116.8465 -0.0470 -0.0083 3.3147

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