GENERAL INFO

Title: 000140860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1045.97191666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0086 0.0268 0.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5739 -100.5728 -100.5776 -0.0001 0.0058 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1045.97195706 Eh
Zero-point correction 0.250895 Eh
Thermal correction to Energy 0.272688 Eh
Thermal correction to Enthalpy 0.273632 Eh
Thermal correction to Gibbs Free Energy 0.198352 Eh
Sum of electronic and zero-point Energies -1045.721062 Eh
Sum of electronic and thermal Energies -1045.699269 Eh
Sum of electronic and thermal Enthalpies -1045.698325 Eh
Sum of electronic and thermal Free Energies -1045.773605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0141 -0.0238 0.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5772 -100.5712 -100.5767 0.0023 0.0061 -0.0007

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