GENERAL INFO

Title: 000066190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -603.297966722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 0.0002 0.0000 1.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3871 -66.5822 -66.0230 -0.0001 -0.0001 -2.4274

JOB |

Energies

Energy Value Units
SCF Done: -603.298026271 Eh
Zero-point correction 0.212407 Eh
Thermal correction to Energy 0.226125 Eh
Thermal correction to Enthalpy 0.227069 Eh
Thermal correction to Gibbs Free Energy 0.171854 Eh
Sum of electronic and zero-point Energies -603.085619 Eh
Sum of electronic and thermal Energies -603.071901 Eh
Sum of electronic and thermal Enthalpies -603.070957 Eh
Sum of electronic and thermal Free Energies -603.126173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2361 -0.0004 0.0000 1.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8034 -66.0140 -66.5879 -0.0003 0.0007 2.4279

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