GENERAL INFO

Title: 000280171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Si
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: -718.719057925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 -0.3311 0.0093 0.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1425 -78.1645 -85.9291 0.1460 -0.8338 1.4992

JOB |

Energies

Energy Value Units
SCF Done: -718.719058512 Eh
Zero-point correction 0.254623 Eh
Thermal correction to Energy 0.270165 Eh
Thermal correction to Enthalpy 0.271109 Eh
Thermal correction to Gibbs Free Energy 0.210918 Eh
Sum of electronic and zero-point Energies -718.464436 Eh
Sum of electronic and thermal Energies -718.448893 Eh
Sum of electronic and thermal Enthalpies -718.447949 Eh
Sum of electronic and thermal Free Energies -718.508141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 -0.3296 0.0107 0.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0381 -78.2204 -85.9419 0.0986 -0.8600 1.4599

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