GENERAL INFO

Title: 000280176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22Si
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: -797.198059551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 0.6865 0.3896 0.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1818 -96.3403 -92.5098 4.5250 2.9546 -2.9062

JOB |

Energies

Energy Value Units
SCF Done: -797.198074625 Eh
Zero-point correction 0.309403 Eh
Thermal correction to Energy 0.327029 Eh
Thermal correction to Enthalpy 0.327973 Eh
Thermal correction to Gibbs Free Energy 0.261561 Eh
Sum of electronic and zero-point Energies -796.888672 Eh
Sum of electronic and thermal Energies -796.871046 Eh
Sum of electronic and thermal Enthalpies -796.870102 Eh
Sum of electronic and thermal Free Energies -796.936514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0588 0.7154 0.3286 0.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1190 -96.0464 -91.7955 4.5659 2.3683 -2.1039

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