GENERAL INFO

Title: 000012426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -605.731627555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2939 -68.2938 -68.1579 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -605.731568396 Eh
Zero-point correction 0.259559 Eh
Thermal correction to Energy 0.274349 Eh
Thermal correction to Enthalpy 0.275294 Eh
Thermal correction to Gibbs Free Energy 0.217534 Eh
Sum of electronic and zero-point Energies -605.472009 Eh
Sum of electronic and thermal Energies -605.457219 Eh
Sum of electronic and thermal Enthalpies -605.456275 Eh
Sum of electronic and thermal Free Energies -605.514034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2917 -68.2917 -68.1616 0.0000 0.0000 0.0000

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