GENERAL INFO

Title: 000262834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16Si
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: -527.238496977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0335 0.0000 0.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9578 -55.2506 -55.2763 0.0000 -0.5123 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -527.238480051 Eh
Zero-point correction 0.202766 Eh
Thermal correction to Energy 0.214924 Eh
Thermal correction to Enthalpy 0.215868 Eh
Thermal correction to Gibbs Free Energy 0.165203 Eh
Sum of electronic and zero-point Energies -527.035714 Eh
Sum of electronic and thermal Energies -527.023556 Eh
Sum of electronic and thermal Enthalpies -527.022612 Eh
Sum of electronic and thermal Free Energies -527.073277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0338 0.0000 0.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9924 -55.2466 -55.2415 0.0000 0.5218 0.0000

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