GENERAL INFO

Title: 000280159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Si
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: -792.393948238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 0.2355 1.1815 1.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4842 -81.8535 -94.3019 -0.0409 0.2717 -2.7940

JOB |

Energies

Energy Value Units
SCF Done: -792.393965317 Eh
Zero-point correction 0.221590 Eh
Thermal correction to Energy 0.234375 Eh
Thermal correction to Enthalpy 0.235319 Eh
Thermal correction to Gibbs Free Energy 0.179492 Eh
Sum of electronic and zero-point Energies -792.172375 Eh
Sum of electronic and thermal Energies -792.159590 Eh
Sum of electronic and thermal Enthalpies -792.158646 Eh
Sum of electronic and thermal Free Energies -792.214474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 0.3541 -1.1380 1.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5068 -82.3183 -93.5474 0.2289 -0.4399 3.6147

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