GENERAL INFO

Title: 000140330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -755.570017866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 0.2322 0.0646 1.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5098 -81.6276 -88.4334 0.1222 3.4731 -1.8093

JOB |

Energies

Energy Value Units
SCF Done: -755.570012419 Eh
Zero-point correction 0.238805 Eh
Thermal correction to Energy 0.253325 Eh
Thermal correction to Enthalpy 0.254269 Eh
Thermal correction to Gibbs Free Energy 0.197364 Eh
Sum of electronic and zero-point Energies -755.331207 Eh
Sum of electronic and thermal Energies -755.316688 Eh
Sum of electronic and thermal Enthalpies -755.315743 Eh
Sum of electronic and thermal Free Energies -755.372649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 -0.2061 0.0992 1.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2446 -81.7137 -88.5655 0.2915 -3.3954 1.8798

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