GENERAL INFO

Title: 000091802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -762.729861708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5373 -0.1700 -0.2460 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9934 -93.9055 -94.6241 -1.6714 -2.5048 -1.2411

JOB |

Energies

Energy Value Units
SCF Done: -762.729901713 Eh
Zero-point correction 0.369300 Eh
Thermal correction to Energy 0.389242 Eh
Thermal correction to Enthalpy 0.390186 Eh
Thermal correction to Gibbs Free Energy 0.318293 Eh
Sum of electronic and zero-point Energies -762.360602 Eh
Sum of electronic and thermal Energies -762.340660 Eh
Sum of electronic and thermal Enthalpies -762.339715 Eh
Sum of electronic and thermal Free Energies -762.411608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5382 0.2958 0.0319 0.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5876 -95.5342 -92.9833 2.8597 0.3471 -0.1701

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