GENERAL INFO

Title: 000140035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -1052.08632688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0134 0.0288 0.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8324 -106.5218 -107.5468 0.3436 0.1966 0.6730

JOB |

Energies

Energy Value Units
SCF Done: -1052.08622475 Eh
Zero-point correction 0.362816 Eh
Thermal correction to Energy 0.386626 Eh
Thermal correction to Enthalpy 0.387570 Eh
Thermal correction to Gibbs Free Energy 0.308770 Eh
Sum of electronic and zero-point Energies -1051.723409 Eh
Sum of electronic and thermal Energies -1051.699598 Eh
Sum of electronic and thermal Enthalpies -1051.698654 Eh
Sum of electronic and thermal Free Energies -1051.777455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0023 -0.0315 0.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8409 -106.1854 -107.8843 -0.3982 -0.0006 0.0690

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