GENERAL INFO

Title: 000143287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Si 1
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: -717.434306617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 0.0243 -0.1539 0.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2480 -76.5754 -82.0288 0.0406 -1.7297 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -717.434322225 Eh
Zero-point correction 0.230132 Eh
Thermal correction to Energy 0.245149 Eh
Thermal correction to Enthalpy 0.246093 Eh
Thermal correction to Gibbs Free Energy 0.188112 Eh
Sum of electronic and zero-point Energies -717.204190 Eh
Sum of electronic and thermal Energies -717.189174 Eh
Sum of electronic and thermal Enthalpies -717.188229 Eh
Sum of electronic and thermal Free Energies -717.246210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2421 0.0258 0.1520 0.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4216 -76.5778 -82.0162 -0.0967 -1.8120 -0.1377

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