GENERAL INFO

Title: 000298150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15FSi
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: -778.632009574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2233 1.5561 -0.1930 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4555 -78.7402 -81.5338 6.1879 1.9409 1.5943

JOB |

Energies

Energy Value Units
SCF Done: -778.632005646 Eh
Zero-point correction 0.218445 Eh
Thermal correction to Energy 0.233153 Eh
Thermal correction to Enthalpy 0.234097 Eh
Thermal correction to Gibbs Free Energy 0.176039 Eh
Sum of electronic and zero-point Energies -778.413561 Eh
Sum of electronic and thermal Energies -778.398853 Eh
Sum of electronic and thermal Enthalpies -778.397909 Eh
Sum of electronic and thermal Free Energies -778.455966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2336 1.5438 -0.1711 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9689 -78.5122 -81.5648 6.5931 1.9636 1.4579

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