GENERAL INFO

Title: 000139789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1087.76856031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5748 -0.0220 0.0501 0.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9036 -112.0724 -105.6666 0.2022 0.1400 -1.2096

JOB |

Energies

Energy Value Units
SCF Done: -1087.76851417 Eh
Zero-point correction 0.327771 Eh
Thermal correction to Energy 0.349299 Eh
Thermal correction to Enthalpy 0.350243 Eh
Thermal correction to Gibbs Free Energy 0.277356 Eh
Sum of electronic and zero-point Energies -1087.440743 Eh
Sum of electronic and thermal Energies -1087.419216 Eh
Sum of electronic and thermal Enthalpies -1087.418271 Eh
Sum of electronic and thermal Free Energies -1087.491158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 0.0537 -0.0957 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2789 -112.1067 -105.6455 -0.0255 0.0807 -1.1446

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